Molecule FYI-1002053

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A

Molecule Summary:

ID: FYI-1002053
Names:
InChIKey: RNJVAUBBYGWVBF-UHFFFAOYSA-N
SMILES: C=CC(=O)OC(C)COCC(C)OC(=O)C=C

Received at FYIcenter.com on: 2023-01-24

Molecule ID: FYI-1002053 Edit

Molecule Structure InChIKey: RNJVAUBBYGWVBF-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC(=O)OC(C)COCC(C)OC(=O)C=C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002053
FYIcenter.com

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 C   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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   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
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   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
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   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
    2.4249    0.0000    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  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  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002053-3D
FYIcenter.com

 35 34  0     1  0  0  0  0  0999 V2000
   -0.0156    1.5652    0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.2255   -0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    0.1836   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -0.8217    1.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559   -0.7713    1.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    1.4686    0.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4100    1.4655    0.1399 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1666    2.2790   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.2668   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783    2.1951   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962    2.1530   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.8332    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -0.8415    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996   -2.0188   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -2.0758   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -3.2012   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -3.2388   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    1.2989    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.3605    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    3.2575    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    2.4241   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    2.3823   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    3.2591    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    2.3480   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    3.1688    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    1.6058    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    2.2383   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711    1.5722    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    3.1544    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460   -1.9148   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -2.0230   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -4.0715   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -3.3376    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -4.1448   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -3.3243    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-24, 2070👍, 0💬