Mrv1652309272007332D          

 10 10  0  0  0  0            999 V2000
   -1.1160    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015968

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1=CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3

> <INCHI_KEY>
YKFLAYDHMOASIY-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.614568319586297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.1618789813333334

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
47.5528

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α terpinene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015968

> <GENERIC_NAME>
gamma-Terpinene

$$$$