Mrv0541 02241215212D          

  9  8  0  0  0  0            999 V2000
   -2.4998    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.2062    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
  2  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
M  END
> <DATABASE_ID>
FDB016161

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC\C=C\C(C)O

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

> <INCHI_KEY>
YJJIVDCKSZMHGZ-VOTSOKGWSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.297049957297695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-oct-3-en-2-ol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.349588769

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.927775330062968

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9555910706304585

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.3193

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-oct-3-en-2-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016161

> <GENERIC_NAME>
3-Octen-2-ol

$$$$