Mrv0541 02241219272D          

 10 10  0  0  0  0            999 V2000
    0.6012   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -1.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000718

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)C1=C(C)OC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3

> <INCHI_KEY>
KBSVBCHYXYXDAG-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.1638

> <EXACT_MASS>
138.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.173972496345353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,5-dimethylfuran-3-yl)ethan-1-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.070261501

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.425568535456947

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1308650831543763

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
39.2736

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,5-dimethylfuran-3-yl)ethanone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000718

> <GENERIC_NAME>
3-Acetyl-2,5-dimethylfuran

$$$$