3D structure for 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene (DB08127)

15143646
  -OEChem-10051721153D

39 39  0     0  0  0  0  0  0999 V2000
   -1.9328   -1.0835   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   -0.5393    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    0.8139   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    0.0158    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    1.8316    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    1.3300    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -1.6291   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -2.2644    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -0.4482    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    2.4610    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    0.2009   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335   -0.1970    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305   -1.4520    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    0.5764   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    0.3841   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.4399    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -1.2493   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    1.1530   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    0.7418   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    2.1531    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    2.7175   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -0.8305   -2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -2.1348   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -2.3594   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -2.9494    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -2.8634    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516   -1.9120    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -1.3360    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    2.9482   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684    2.1569    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    3.2204    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    1.0675   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -2.3170    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -1.3579    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -1.6895    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    1.4701   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    0.3283   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    1.2430   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032   -0.5160   -0.0431 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  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  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
> <DATABASE_ID>
DB08127

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KUEVAPFABUUVHS-AYCKBHPDSA-N/SDF?record_type=3d

> <SMILES>
C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-6-12(2)9-10-14-13(3)8-7-11-15(14,4)5/h6,9-10H,7-8,11H2,1-5H3/b10-9+,12-6+

> <INCHI_KEY>
KUEVAPFABUUVHS-AYCKBHPDSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.784746967256524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohex-1-ene

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
4.677071711333333

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
71.2295

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene (DB08127)

Structure for 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene (DB08127)