Mrv0541 02241218362D          

 16 16  0  0  0  0            999 V2000
   -1.4306   -0.6173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1443   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    1.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4306    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -0.2048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0007   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016219

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10?,11+,12-/m1/s1

> <INCHI_KEY>
UJNOLBSYLSYIBM-SGUBAKSOSA-N

> <FORMULA>
C13H24O3

> <MOLECULAR_WEIGHT>
228.3279

> <EXACT_MASS>
228.172544634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.34443951205739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.8569147536666657

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.998140822941853

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6744132040452335

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
62.79290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016219

> <GENERIC_NAME>
Menthyl lactate

$$$$