Mrv0541 02241218072D          

 15 15  0  0  0  0            999 V2000
   -0.7130    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  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
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026117

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C1CCC(C)(C=C)C(C1)C(C)=C

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

> <INCHI_KEY>
OPFTUNCRGUEPRZ-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.046312286940775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
4.736980978333334

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
68.22619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-β-elemene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Elemene

> <CAS>
11029-06-4

> <SYNONYMS>
(-)-beta-Elemene

$$$$