Mrv1652309272007382D          

 10  9  0  0  0  0            999 V2000
    1.2444   -3.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -3.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878   -2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -3.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167   -2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312   -3.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457   -2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001465

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CC\C=C(/C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+

> <INCHI_KEY>
IHPKGUQCSIINRJ-CSKARUKUSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.21629678600678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-3,7-dimethylocta-1,3,6-triene

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.479166466333333

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
49.451499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-ocimene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001465

> <GENERIC_NAME>
trans-beta-Ocimene

$$$$