Mrv0541 01251307152D          

 11 10  0  0  0  0            999 V2000
   -6.0784    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    0.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017634

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3

> <INCHI_KEY>
LBKWGGFVEDOVEP-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.195

> <EXACT_MASS>
158.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.230648297109767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutyl 2-oxopropanoate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
2.056019453666667

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.901808355206413

> <JCHEM_PKA_STRONGEST_BASIC>
-7.734159530298179

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
41.181

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl 2-oxopropanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017634

> <GENERIC_NAME>
Isoamyl pyruvate

$$$$