Mrv1652305271900212D          

  8  7  0  0  0  0            999 V2000
   12.3155  -12.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0301  -13.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590  -13.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7445  -12.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6010  -13.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1734  -12.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0301  -13.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590  -13.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021937

> <DATABASE_NAME>
foodb

> <SMILES>
COC(=O)CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3

> <INCHI_KEY>
WRQNANDWMGAFTP-UHFFFAOYSA-N

> <FORMULA>
C5H8O3

> <MOLECULAR_WEIGHT>
116.1152

> <EXACT_MASS>
116.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.268351836130842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-oxobutanoate

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.14440231033333323

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.277379621268754

> <JCHEM_PKA_STRONGEST_BASIC>
-6.953947588641049

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
27.308

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl acetoacetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021937

> <GENERIC_NAME>
Methylacetoacetic acid

$$$$