Mrv0541 10261202462D          

 10  9  0  0  0  0            999 V2000
   -5.4804    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    4.5964    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029667

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3

> <INCHI_KEY>
XJPBRODHZKDRCB-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.813412528526975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dimethylocta-1,3,7-triene

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.537100136666666

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
48.37899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethylocta-1,3,7-triene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029667

> <GENERIC_NAME>
alpha-Ocimene

$$$$