Molecule FYI-1009844

A

Molecule Summary:

ID: FYI-1009844
Names:
InChIKey: CKWFXHNQQBEUKJ-WQLSENKSSA-N
SMILES: COC(=O)/C(C)=C\\C(C)CC(C)CC(C)(O)C(C)O

Received at FYIcenter.com on: 2024-05-19

Molecule ID: FYI-1009844 Edit

Molecule Structure InChIKey: CKWFXHNQQBEUKJ-WQLSENKSSA-N

Molecule Structure SMILES String: COC(=O)/C(C)=C\C(C)CC(C)CC(C)(O)C(C)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1009844
FYIcenter.com

 19 18  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.2876    0.0000 O   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  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009844-3D
FYIcenter.com

 47 46  0  0  1  0  0  0  0  0999 V2000
    8.7824    3.2867    8.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5279    2.7981    7.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5150    2.5948    6.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4629    2.8028    5.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    2.0380    6.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    1.1762    7.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7403    2.2129    4.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3912    2.9826    3.6626 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1229    1.9596    2.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176    3.8463    2.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    5.0275    3.5221 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6384    4.5237    4.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739    6.0721    4.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    7.3247    4.8192 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1334    8.0993    3.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    6.8735    5.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135    8.2461    5.3596 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7156    9.4612    6.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    7.4946    6.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6690    3.5378    9.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840    4.1918    7.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5495    2.5111    8.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    0.8574    7.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    0.2575    6.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    1.7069    7.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991    1.7179    4.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444    3.6700    4.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354    1.6804    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3590    1.0358    3.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0759    2.3728    2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    3.1949    2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879    4.2701    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229    5.5291    2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975    4.1405    5.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    3.7322    4.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    5.3170    4.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204    6.4187    3.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    5.5529    4.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    7.4700    3.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716    8.4950    3.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    8.9320    4.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516    7.2123    5.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561    8.5832    4.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718    9.1607    6.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637   10.1610    5.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    9.9994    6.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986    6.9590    6.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-29, 1586👍, 0💬