Mrv0541 02241210062D          

  9  8  0  0  0  0            999 V2000
   -2.1446   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    1.2371    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  2  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>
CHEM033441

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C=C\C=C\CCO

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h3-6,9H,2,7-8H2,1H3/b4-3+,6-5+

> <INCHI_KEY>
ZVVFQUSSYQVVJC-VNKDHWASSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.982727846479978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E)-octa-3,5-dien-1-ol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.8597532926666664

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.869129019392776

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9812429669175993

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.77210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E)-octa-3,5-dien-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
(3E,5Z)-3,5-Octadien-1-ol

> <CAS>
70664-95-8

> <SYNONYMS>
(3Z,5Z)-3,5-Octadien-1-ol

$$$$