Mrv0541 02241221232D          

  8  8  0  0  0  0            999 V2000
   -1.4242    1.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    1.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7245    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  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB006953

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-2-5-3-4-6(7)8-5/h3-5H,2H2,1H3

> <INCHI_KEY>
GOUILHYTHSOMQJ-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.1265

> <EXACT_MASS>
112.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.43021042841298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.4757130083333332

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.208791515745938

> <JCHEM_PKA_STRONGEST_BASIC>
-6.819482621115993

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
30.190199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB006953

> <GENERIC_NAME>
2-Hexen-4-olide

$$$$