Mrv1533005141521352D          

 12 12  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
FDB030105

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC=C1OC(C)=C([O-])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h5,10H,3-4H2,1-2H3/p-1

> <INCHI_KEY>
JJPKPKGALPXILL-UHFFFAOYSA-M

> <FORMULA>
C9H11O3

> <MOLECULAR_WEIGHT>
167.185

> <EXACT_MASS>
167.071367794

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.700531133271713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-butylidene-2-methyl-4-oxo-4,5-dihydrofuran-3-olate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.4403550336666666

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.071492093571264

> <JCHEM_PKA_STRONGEST_BASIC>
-4.197789358275306

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
59.1375

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-butylidene-2-methyl-4-oxofuran-3-olate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030105

> <GENERIC_NAME>
(2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone

$$$$