Mrv0541 05061308552D          

 10 10  0  0  0  0            999 V2000
   -1.3160    1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015030

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1=C(O)C(=O)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3

> <INCHI_KEY>
RSVAFMGHIDKYKB-UHFFFAOYSA-N

> <FORMULA>
C8H12O2

> <MOLECULAR_WEIGHT>
140.1797

> <EXACT_MASS>
140.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.261152781711338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.497740441

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.40862416403747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6129277906233837

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.1387

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015030

> <GENERIC_NAME>
3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one

$$$$