Ocimenol-cis
  Mrv1572001071617092D          
  Mrv0541 01151311272D          
 12 11  0  0  0  0            999 V2000
    4.4179   -0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -1.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -1.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004887

> <DATABASE_NAME>
foodb

> <SMILES>
[H]OC(C)(C)CC\C=C(\C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,7,11H,1,6,8H2,2-4H3/b9-7-

> <INCHI_KEY>
IJFKZRMIRAVXRK-CLFYSBASSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.31093761804013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-2,6-dimethylocta-5,7-dien-2-ol

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.4136312626666667

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.655519208897456

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1998758980282531

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.437599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-2,6-dimethylocta-5,7-dien-2-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004887

> <GENERIC_NAME>
(Z)-Ocimenol

$$$$