3,7-dimethylocta-1-en-3,7-diol
  Mrv2104 06072104182D          

 12 11  0  0  0  0            999 V2000
   -1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    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
  1  2  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000025

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H20O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5,11-12H,1,6-8H2,2-4H3

> <INCHI_KEY>
SRPFYGUVQUDURC-UHFFFAOYNA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.268

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2646709559928516e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
20.558466958453486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethyloct-7-ene-2,6-diol

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.5819572489999998

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.530705195221536

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.336824648789403

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9937745963456137

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
51.192699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyloct-7-ene-2,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$