Linalool (8-hydroxydihydro-)
  Mrv2104 06072104182D          
  Mrv0541 01101311022D          
 14 13  0  0  0  0            999 V2000
   -1.4008    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383    1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738    0.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407    0.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    2.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133    3.0453    0.0000 H   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000053

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OCC(C)CCCC(C)(O[H])C=C

> <INCHI_IDENTIFIER>
InChI=1/C10H20O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,9,11-12H,1,5-8H2,2-3H3

> <INCHI_KEY>
GFOMTORUAWAGGU-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>
5.831907004465209e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
20.818284553817396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethyloct-7-ene-1,6-diol

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.6943470473333335

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.336880698022345

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.418322395425836

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1942132894570818

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
51.208299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyloct-7-ene-1,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$