Curcumene-alpha
  Mrv2104 06072104192D          

 15 15  0  0  0  0            999 V2000
   15.0079   -6.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0079   -7.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2934   -6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2934   -8.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5789   -6.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5789   -7.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8644   -8.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7224   -6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4368   -6.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7224   -5.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1561   -6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8693   -6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5850   -6.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2983   -6.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5874   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000115

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3

> <INCHI_KEY>
VMYXUZSZMNBRCN-UHFFFAOYNA-N

> <FORMULA>
C15H22

> <MOLECULAR_WEIGHT>
202.341

> <EXACT_MASS>
202.172150708

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.738793689006148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(6-methylhept-5-en-2-yl)benzene

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
5.391390631

> <ALOGPS_LOGS>
-5.31

> <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>
69.0926

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
curcumene

> <JCHEM_VEBER_RULE>
1

$$$$