Mrv0541 05061309542D          

 10  9  0  0  0  0            999 V2000
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016736

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC(=O)C(C)\C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,6-7H,5H2,1-3H3/b6-4-

> <INCHI_KEY>
HOWBPXBYCPKWBL-XQRVVYSFSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.16741258810449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (3Z)-2-methylpent-3-enoate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.0500940950000004

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.114755316263178

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.681400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (3Z)-2-methylpent-3-enoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016736

> <GENERIC_NAME>
Ethyl 2-methyl-3-pentenoate

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