Mrv0541 01081307412D          

 12 11  0  0  0  0            999 V2000
    0.7283    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    1.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    0.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    0.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.5565    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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015275

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3

> <INCHI_KEY>
XHRGPLDMNNGHCX-UHFFFAOYSA-N

> <FORMULA>
C9H16O3

> <MOLECULAR_WEIGHT>
172.2215

> <EXACT_MASS>
172.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.10221253023988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl 3-oxobutanoate

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.755320421333333

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.930989570703336

> <JCHEM_PKA_STRONGEST_BASIC>
-6.960060546076168

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
45.730199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl 3-oxobutanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015275

> <GENERIC_NAME>
3-Methylbutyl 3-oxobutanoate

$$$$