Mrv0541 05061305592D          

  8  7  0  0  0  0            999 V2000
    1.6603    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -0.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    0.1130    0.0000 C   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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008161

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)\C=C/C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4-

> <INCHI_KEY>
IYMKNYVCXUEFJE-PLNGDYQASA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.1696

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.400418661982636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-5-methylhex-3-en-2-one

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.9807955713333332

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.841595050723758

> <JCHEM_PKA_STRONGEST_BASIC>
-4.632934209878279

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
35.6656

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-5-methylhex-3-en-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008161

> <GENERIC_NAME>
5-Methyl-3-hexen-2-one

$$$$