Mrv0541 10261202452D          

 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
   -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
   -1.1935    5.0089    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  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029939

> <DATABASE_NAME>
chemdb

> <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-NTMALXAHSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.75861579091656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-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>
(Z)-α-ocimene

> <JCHEM_VEBER_RULE>
1

> <NAME>
(Z)-alpha-Ocimene

> <CAS>
6874-44-8

$$$$