Mrv2104 06072104183D          

 10  9  0  0  0  0            999 V2000
    2.2523    2.9491    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    0.0762   -1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -2.1891   -2.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.9266    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.8977    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -1.3525    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -1.2469    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -0.2236    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -1.0919   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194    0.8394    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000071

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
XJPBRODHZKDRCB-CSKARUKUSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.70968659233256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.379

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ocimene

> <JCHEM_VEBER_RULE>
1

$$$$