Mrv0541 02241212462D          

 14 14  0  0  0  0            999 V2000
   -3.3463   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6318   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3463   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0607   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  5  6  1  0  0  0  0
  1  7  1  6  0  0  0
  3 13  1  6  0  0  0
  4  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB021175

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m0/s1

> <INCHI_KEY>
XHXUANMFYXWVNG-WCQGTBRESA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.74249896331213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl acetate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.1053985573333325

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003223453074533

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.5968

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021175

> <GENERIC_NAME>
(±)-Menthyl acetate

$$$$