Molecule FYI-1006700

A

Molecule Summary:

ID: FYI-1006700
Names:
InChIKey: KJEREJFAXOUTLJ-UHFFFAOYSA-N
SMILES: O=C(O)CCCCC(=O)OCCCCOCCCCOCCCCOCCCCO

Received at FYIcenter.com on: 2024-01-11

Molecule ID: FYI-1006700 Edit

Molecule Structure InChIKey: KJEREJFAXOUTLJ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CCCCC(=O)OCCCCOCCCCOCCCCOCCCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1006700
FYIcenter.com

 30 29  0  0  0  0  0  0  0  0999 V2000
   32.7358    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5234    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5234    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3110    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8861    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006700-3D
FYIcenter.com

 72 71  0  0  0  0  0  0  0  0999 V2000
   15.6939    9.0516    3.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6478    8.4850    3.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052    7.1689    3.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3105    9.1547    3.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6687    9.3150    4.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3282   10.0613    4.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    9.3703    3.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9430    7.9928    4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9268    7.6962    5.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    7.1208    3.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9859    5.7285    3.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4768    5.4545    3.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8905    4.0317    3.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3931    3.8148    3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1296    4.6573    4.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5451    4.4914    4.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3072    5.3928    5.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8123    5.3055    5.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5179    6.3185    5.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9204    6.1454    5.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6469    7.0654    6.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1346    6.8427    6.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5310    7.0955    4.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0237    6.8968    4.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3662    5.5558    5.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7510    5.2927    4.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0304    3.8375    5.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2366    2.8698    4.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5400    1.4196    4.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7861    0.5547    3.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7933    6.8027    3.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6777    8.5791    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4479   10.1423    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3459    9.8721    5.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5321    8.3361    5.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5136   11.0625    4.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9358   10.2047    5.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6311    9.2833    2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3491    9.9566    3.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3975    5.1226    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6387    5.5046    4.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0049    6.1552    4.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7807    5.6997    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3402    3.3216    3.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6287    3.8365    4.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6749    4.0440    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6396    2.7685    3.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7977    4.7466    3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8152    3.4452    4.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0384    5.1388    6.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0075    6.4363    5.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0770    5.5004    3.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1707    4.2935    5.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408    6.1603    6.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2399    7.3391    5.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4038    6.8920    7.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3728    8.0940    6.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3795    5.8058    6.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7046    7.5013    7.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2528    8.1156    4.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9809    6.4048    4.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5952    7.5921    5.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2657    7.0849    3.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3387    5.9514    5.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0235    5.4851    3.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7589    3.6668    6.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1038    3.6422    5.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4630    3.0457    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1592    3.0461    4.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2874    1.1976    5.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6005    1.1966    4.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8465    0.7662    3.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 1523👍, 0💬