Mrv1652301212022263D          

 15 15  0  0  0  0            999 V2000
   -3.9416   -0.5029   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    1.3259    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    1.9657   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -2.0688    2.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -0.6391   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    0.2983   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -1.6225    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    1.8076    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -0.1251   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    1.1234    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -0.8107   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    0.3889   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    1.2067   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -0.9576    1.3502 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3430   -0.2104    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  3  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001674

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@H](CCC=C(C)C)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/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/t14-/m1/s1

> <INCHI_KEY>
VMYXUZSZMNBRCN-CQSZACIVSA-N

> <FORMULA>
C15H22

> <MOLECULAR_WEIGHT>
202.3352

> <EXACT_MASS>
202.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.81751184034264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-[(2R)-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_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>
(-)-α-curcumene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001674

> <GENERIC_NAME>
(-)-alpha-Curcumene

$$$$