Mrv0541 02241218172D          

  9  8  0  0  0  0            999 V2000
    0.3296   -1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  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
M  END
> <DATABASE_ID>
FDB003346

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC\C=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6-

> <INCHI_KEY>
AYQPVPFZWIQERS-SREVYHEPSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.260529212637667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-oct-2-en-1-ol

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.3775824093333333

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.081474081720494

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3257632366554546

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.50149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-oct-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003346

> <GENERIC_NAME>
(E)-2-Octen-1-ol

$$$$