Mrv2104 03172315392D          

 17 17  0  0  1  0            999 V2000
    1.0775    0.1973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7808    0.6291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4840    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -1.0363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0775   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    0.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644    0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  2  1  0  0  0  0
  2 10  1  6  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  1  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002812

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3/t12-,13+,14-/m1/s1

> <INCHI_KEY>
VYQSSWZYPCCBRN-HZSPNIEDSA-N

> <FORMULA>
C15H28O2

> <MOLECULAR_WEIGHT>
240.387

> <EXACT_MASS>
240.208930142

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.530335824126134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 3-methylbutanoate

> <JCHEM_LOGP>
4.537522165666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.044998796422264

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
70.3733

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
menthyl isovalerate

> <JCHEM_VEBER_RULE>
1

$$$$