Mrv0541 02241221022D          

 11 10  0  0  0  0            999 V2000
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004833

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5+

> <INCHI_KEY>
RBGFLIOXJWFKKX-VMPITWQZSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.749230501109004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.018259180666667

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.842458760526314

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.9647

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004833

> <GENERIC_NAME>
Butyl angelate

$$$$