Mrv0541 02241216172D          

 11 11  0  0  0  0            999 V2000
   -0.3296   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  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
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028928

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1CC=C(C)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3

> <INCHI_KEY>
WPGPCDVQHXOMQP-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.404115242751093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(propan-2-yl)cyclohex-2-en-1-one

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.900175101333334

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.620991090958589

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.395999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-isopropyl-2-methylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
(R)-Carvotanacetone

> <CAS>
33375-08-5

> <SYNONYMS>
Carvotanacetone

$$$$