Mrv0541 01081307452D          

 11 10  0  0  0  0            999 V2000
    0.3710    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    1.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    0.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    0.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728    2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015274

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
ZYXNLVMBIHVDRH-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.195

> <EXACT_MASS>
158.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.05120882697159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropyl 3-oxobutanoate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.3887054863333337

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.930989137107089

> <JCHEM_PKA_STRONGEST_BASIC>
-6.960440969611418

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
41.0522

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl 3-oxobutanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015274

> <GENERIC_NAME>
2-Methylpropyl 3-oxobutanoate

$$$$