Mrv0541 02241217022D          

  9  8  0  0  0  0            999 V2000
   -4.8911   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -1.9152    0.0000 O   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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013887

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC\C=C/CCO

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5-

> <INCHI_KEY>
YDXQPTHHAPCTPP-WAYWQWQTSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.32885509140625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-oct-3-en-1-ol

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.2216749493333334

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.791790765507056

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0150707191672117

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.6555

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-oct-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013887

> <GENERIC_NAME>
(Z)-3-Octen-1-ol

$$$$