Mrv0541 05061307072D          

 10 10  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB011472

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3

> <INCHI_KEY>
HOBBEYSRFFJETF-UHFFFAOYSA-N

> <FORMULA>
C9H14O

> <MOLECULAR_WEIGHT>
138.2069

> <EXACT_MASS>
138.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.261320912364628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-methylcyclohex-3-en-1-yl)ethan-1-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.1012216410000004

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.428391754149352

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3528044676062905

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.7956

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-acetyl-1-methylcyclohexene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011472

> <GENERIC_NAME>
4-Acetyl-1-methylcyclohexene

$$$$