Mrv0541 02241220172D          

 14 14  0  0  0  0            999 V2000
   -3.3295   -3.7419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0439   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6150   -4.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6150   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -5.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -6.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -6.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -6.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -4.1545    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  5  8  1  1  0  0  0
  4  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB019941

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H]1CC[C@H]([C@@H](C1)OC(C)=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m1/s1

> <INCHI_KEY>
HLHIVJRLODSUCI-ADEWGFFLSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.97532770007743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
2.757752746333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003905547444444

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.3743

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019941

> <GENERIC_NAME>
(-)-Isopulegol acetate

$$$$