Mrv0541 05061305112D          

 10  9  0  0  0  0            999 V2000
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024392

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h3-4,8-10H,2,5-7H2,1H3/b4-3-

> <INCHI_KEY>
QTHIKVMVWXLPKQ-ARJAWSKDSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.998500677160397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-oct-5-ene-1,3-diol

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.7621624163333331

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.06106436927814

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.062674286314465

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4093940590776803

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
43.2814

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-oct-5-ene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3R,5Z)-5-Octene-1,3-diol

> <CAS>
130272-38-7

$$$$