Mrv0541 02241215122D          

  9  8  0  0  0  0            999 V2000
    1.0721   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.8246    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
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029650

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+

> <INCHI_KEY>
ARJWAURHQDJJAC-GQCTYLIASA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.255756554109368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-methylhept-2-en-4-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.9372986003333335

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.602823005368308

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.3184

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-methylhept-2-en-4-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029650

> <GENERIC_NAME>
5-methyl-(E)-2-hepten-4-one

$$$$