Mrv0541 05061311552D          

 10 10  0  0  0  0            999 V2000
    1.3069    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126    0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020293

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O2/c1-5-7(10)6(9)4-8(5,2)3/h10H,4H2,1-3H3

> <INCHI_KEY>
LTRJTLUJZFBIEN-UHFFFAOYSA-N

> <FORMULA>
C8H12O2

> <MOLECULAR_WEIGHT>
140.1797

> <EXACT_MASS>
140.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.16776453917032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3,4,4-trimethylcyclopent-2-en-1-one

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.3532188960000004

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.405704891233366

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6142046805666004

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.0128

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3,4,4-trimethylcyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020293

> <GENERIC_NAME>
3,4,4-Trimethyl-1,2-cyclopentanedione

$$$$