Mrv0541 02241219412D          

 11 11  0  0  0  0            999 V2000
   -3.4768    2.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1913    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    1.1491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7623    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -0.0884    0.0000 C   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  6  0  0  0
  6  8  2  0  0  0  0
  4  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028924

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1

> <INCHI_KEY>
GCRTVIUGJCJVDD-IUCAKERBSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.031670241606545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S)-2-methyl-5-(propan-2-yl)cyclohexan-1-one

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.0497874006666668

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.41130161803042

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.5201

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S)-5-isopropyl-2-methylcyclohexan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
(-)-Carvomenthone

> <CAS>
13163-73-0

$$$$