Molecule FYI-1016405

A

Molecule Summary:

ID: FYI-1016405
Names:
InChIKey: XBGSMKSXDTUGDM-UHFFFAOYSA-N
SMILES: C=C(C(=O)OC)C(C)(CC(C)(C)C(=O)OC)C(=O)OC

Received at FYIcenter.com on: 2025-12-23

Molecule ID: FYI-1016405 Edit

Molecule Structure InChIKey: XBGSMKSXDTUGDM-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1016405
FYIcenter.com

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    5.6420    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
    6.1286    3.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 18 20  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016405-3D
FYIcenter.com

 42 41  0  0  1  0  0  0  0  0999 V2000
    1.7932    1.3857   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    0.2962   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -0.8653   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -0.9922   -1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -1.7628   -0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301   -2.9250   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064    0.1844    1.2844 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0247    1.5087    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -1.0394    2.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -1.2043    2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.0093    3.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -1.4677    1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -2.4527    3.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -3.1670    3.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480   -2.6502    3.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -3.8050    4.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.0706    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261    0.4593    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803   -0.3504    2.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037   -0.2126    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278    1.3930   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    2.3107   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634   -3.2800   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -2.7277   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088   -3.7042   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    1.9079    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    2.2985    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    1.3805    3.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -1.0450    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924   -1.9690    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    0.8657    2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    0.2480    4.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -0.2161    3.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.7523    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -1.4011    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -2.4766    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -3.8081    4.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -3.7613    5.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -4.7124    4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699   -0.3979    3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9936    0.8047    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493   -0.9483    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  7  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
  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  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  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 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
$$$$

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2026-01-24, 126👍, 0💬