Mrv0541 02241223332D          

 15 15  0  0  0  0            999 V2000
    0.5776   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB006334

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1=CC(CCC1(C)C=C)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3

> <INCHI_KEY>
QDUJKDRUFBJYSQ-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.234016699785077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethenyl-6-methyl-1-(propan-2-yl)-3-(propan-2-ylidene)cyclohex-1-ene

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
4.577455813000001

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.10459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethenyl-1-isopropyl-6-methyl-3-(propan-2-ylidene)cyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB006334

> <GENERIC_NAME>
alpha-Elemene

$$$$