Mrv0541 02241215342D          

 11 11  0  0  0  0            999 V2000
   -0.2278   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -0.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416    0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -0.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   -1.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -1.9125    0.0000 C   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  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
  4  6  2  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>
FDB013573

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1CCC(C)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3

> <INCHI_KEY>
YSTPAHQEHQSRJD-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.322227807740777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.0039530656666673

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.87463872429901

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5581385544298785

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.346799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperitone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013573

> <GENERIC_NAME>
Piperitone

$$$$