Mrv2104 06072104182D          

 12 11  0  0  0  0            999 V2000
   -1.4413   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -1.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    0.6576    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
  2  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
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001845

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C(CO)=C/CC\C(C)=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+

> <INCHI_KEY>
PREUOUJFXMCMSJ-TXFIJWAUSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.42395202358997e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
20.614011321295564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-2,6-dimethylocta-2,6-diene-1,8-diol

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.221612139333333

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.815830404850864

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.15821115210554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068162582972

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
52.9568

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxygeraniol

> <JCHEM_VEBER_RULE>
0

$$$$