Mrv1652311151710112D          

 12 12  0  0  0  0            999 V2000
    1.0741   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    1.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003970

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=C)C1CCC(C)(O)C(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3

> <INCHI_KEY>
WKZWTZTZWGWEGE-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.661475084010412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.1573275709999997

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.138001665059903

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.72647686245353

> <JCHEM_PKA_STRONGEST_BASIC>
-3.207704561297077

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
48.7509

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
limonene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003970

> <GENERIC_NAME>
p-Mentha-8(9)-en-1,2-diol

$$$$