Mrv0541 02241210082D          

 11 10  0  0  0  0            999 V2000
    1.4434    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB014943

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6-

> <INCHI_KEY>
ZJIQIJIQBTVTDY-SREVYHEPSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.83096732924802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-3,7-dimethylocta-1,5,7-trien-3-ol

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.3435044663333335

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.37002136287769

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3247526558772975

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.250699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-3,7-dimethylocta-1,5,7-trien-3-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014943

> <GENERIC_NAME>
(S,E)-3,7-Dimethyl-1,5,7-octatrien-3-ol

$$$$