Molecule FYI-1005904

A

Molecule Summary:

ID: FYI-1005904
Names: E-CARYOPHYLLENE;
InChIKey: NPNUFJAVOOONJE-GFUGXAQUSA-N
SMILES: CC1=CCCC(=C)C2CC(C2CC1)(C)C

Received at FYIcenter.com on: 2023-11-20

Molecule ID: FYI-1005904 Edit

Molecule Names: E-CARYOPHYLLENE;

Molecule Structure InChIKey: NPNUFJAVOOONJE-GFUGXAQUSA-N

Molecule Structure SMILES String: CC1=CCCC(=C)C2CC(C2CC1)(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1005904
FYIcenter.com

 39 40  0     1  0  0  0  0  0999 V2000
    2.9665    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.2552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6754   -0.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9404    0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5488   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    1.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    0.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -0.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    0.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    1.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -0.4007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -1.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225    2.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    2.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    2.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    2.0863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    1.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    0.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -2.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251   -0.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939    0.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -1.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476   -0.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    1.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    1.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827   -2.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -0.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    0.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -0.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  1  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005904-3D
FYIcenter.com

 39 40  0     1  0  0  0  0  0999 V2000
   -2.4611    0.0471    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.4643    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5923   -0.9178   -0.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9999   -1.4224    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    1.7655   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.3501    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    0.4864   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -1.6514    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    2.3694    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -1.8940   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    1.3838    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -0.7632   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -2.0718    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.5672   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.2868    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    0.5266    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.8503   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -2.0931   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -1.8914    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    2.5265   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    1.6181   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    1.4244    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -0.1685    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    0.0393    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    0.2604   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086   -0.0240   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    1.5607   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    2.7920    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    3.2137   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -2.8355   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -2.0420   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -0.8858   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -0.8521    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -1.8934    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -2.5964    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.7462   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    0.9112    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    2.2787    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    0.6409    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
$$$$

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2023-11-25, 1256👍, 0💬