Mrv0541 05061309542D          

 11 10  0  0  0  0            999 V2000
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016743

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C(\C)C(=O)OCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5-

> <INCHI_KEY>
XDEGQMQKHFPBEW-YVMONPNESA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.431503112835284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropyl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.938663342

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.842959545305644

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.83530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016743

> <GENERIC_NAME>
Isobutyl angelate

$$$$