Mrv1652303202019012D          

  9  8  0  0  0  0            999 V2000
   -3.1527    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    3.2705    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB004925

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3

> <INCHI_KEY>
UHEPJGULSIKKTP-UHFFFAOYSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.532670844876723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methylhept-5-en-2-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.021961265333334

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.59876414991478

> <JCHEM_PKA_STRONGEST_BASIC>
-7.277827114901278

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.0233

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-5-hepten-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004925

> <GENERIC_NAME>
6-Methyl-hept-5-en-2-one

$$$$