Mrv0541 02241220462D          

 13 13  0  0  0  0            999 V2000
    2.1655    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB005326

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18/c1-4-5-6-12(3)13-9-7-11(2)8-10-13/h4,7-10,12H,1,5-6H2,2-3H3

> <INCHI_KEY>
HAJCPKILGSUXNO-UHFFFAOYSA-N

> <FORMULA>
C13H18

> <MOLECULAR_WEIGHT>
174.282

> <EXACT_MASS>
174.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.91718500591699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(hex-5-en-2-yl)-4-methylbenzene

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.761394364666666

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
59.137100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(hex-5-en-2-yl)-4-methylbenzene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB005326

> <GENERIC_NAME>
alpha-Curcumene

$$$$