Mrv0541 02241208582D          

 10 10  0  0  0  0            999 V2000
   -1.0309   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011616

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1OC(=O)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3

> <INCHI_KEY>
IUFQZPBIRYFPFD-UHFFFAOYSA-N

> <FORMULA>
C7H10O3

> <MOLECULAR_WEIGHT>
142.1525

> <EXACT_MASS>
142.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.34673139602078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-3-hydroxy-4-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
1.2004165986666668

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.571625862808535

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.379187649475758

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0069430961725505

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
36.4396

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-3-hydroxy-4-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011616

> <GENERIC_NAME>
5-Ethylsotolone

$$$$