Mrv1652303202019002D          

 15 15  0  0  0  0            999 V2000
    3.4006   -0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707    2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  1  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000114

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6-,14-10-

> <INCHI_KEY>
HAVYZKHVTLAPDZ-PRUKLFJYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.035064463983403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
4.936212775

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.476

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000114

> <GENERIC_NAME>
beta-Humulene

$$$$