Molecule FYI-1012957

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A

Molecule Summary:

ID: FYI-1012957
Names:
InChIKey: JLTAZQHFQPUXII-UHFFFAOYSA-N
SMILES: C=C(CC(C)C(=O)OC)C(=O)OCCCC

Received at FYIcenter.com on: 2024-10-31

Molecule ID: FYI-1012957 Edit

Molecule Structure InChIKey: JLTAZQHFQPUXII-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1012957
FYIcenter.com

 16 15  0  0  0  0  0  0  0  0999 V2000
   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 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    3.6373    3.5000    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
    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 O   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
    6.0621    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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012957-3D
FYIcenter.com

 36 35  0  0  1  0  0  0  0  0999 V2000
    1.1645    0.4190    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    0.2068    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726   -0.9538    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -0.5731    1.7941 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7065    0.2531    2.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984   -1.8393    2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.9217    2.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763   -1.5703    2.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658   -2.6917    3.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453    1.0662   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    1.9448   -1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    0.6137   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545    0.5925   -2.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044    1.6679   -2.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    1.4855   -3.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    2.5145   -4.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -0.2203    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    1.2169   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -1.6000   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -1.5834    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426   -0.0022    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -0.3156    3.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    1.1729    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    0.5418    3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8706   -2.3649    3.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519   -3.4943    2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -3.0452    4.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    0.6531   -3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159   -0.3944   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915    1.5996   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573    2.6637   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    1.5436   -4.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289    0.4832   -4.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    3.5279   -4.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1310    2.3359   -5.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5927    2.4551   -3.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-11-23, 885👍, 0💬