Molecule FYI-1015917

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A

Molecule Summary:

ID: FYI-1015917
Names:
InChIKey: KHLQZLQKIPCFJF-UHFFFAOYSA-N
SMILES: CCOC(=O)/C(=C\\C(C)C)C(=O)OCC

Received at FYIcenter.com on: 2025-11-03

Molecule ID: FYI-1015917 Edit

Molecule Structure InChIKey: KHLQZLQKIPCFJF-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)/C(=C\C(C)C)C(=O)OCC

Download SDF Download SVG Structure in 2D SDF:

FYI-1015917
FYIcenter.com

 15 14  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    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
    7.2747    3.5000    0.0000 O   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
    6.0622    5.6000    0.0000 O   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
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   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
    0.0000    3.5000    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  2  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  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015917-3D
FYIcenter.com

 33 32  0     0  0  0  0  0  0999 V2000
    2.1443   -0.5361    0.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    1.6743   -0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -2.4246   -0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    0.9354    1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -0.7326    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368   -1.2297   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -1.6723    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041   -0.6331   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.6047    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -1.3194   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972    0.7378    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -1.0824   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    3.0340    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976   -0.0950    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    3.9485   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    0.2652    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -2.2166   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -2.6870    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -1.7330    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -1.3117    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190   -0.2553   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -1.6078   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    0.0539   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630   -2.0258    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -1.2676   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199    3.2092    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    3.2299    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -0.4813   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705    0.8600   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    0.1141    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    4.9986   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    3.7720   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    3.7513   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
$$$$

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2025-11-06, 321👍, 0💬