Mrv0541 05061312422D          

 14 13  0  0  0  0            999 V2000
    2.2836    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB021460

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,12H,5-6,8-10H2,1-4H3

> <INCHI_KEY>
LGVYUZVANMHKHV-UHFFFAOYSA-N

> <FORMULA>
C13H24O

> <MOLECULAR_WEIGHT>
196.3291

> <EXACT_MASS>
196.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.453187491494965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,10-dimethylundec-9-en-2-one

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.0872550216666665

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.643326562280357

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270869926230487

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
62.9759

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10-dimethylundec-9-en-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021460

> <GENERIC_NAME>
Dihydrogeranylacetone

$$$$