Mrv0541 05061305342D          

 17 16  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    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
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  4  1  0  0  0  0
 14  7  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB002855

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-12(2)10-15(17)11-14(4)7-5-6-13(3)8-9-16/h7-8,10,16H,5-6,9,11H2,1-4H3/b13-8+,14-7+

> <INCHI_KEY>
VCXVMWVWGVWZPY-CCLLZULESA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.45617480162493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trien-4-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.342624992

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.041616103592165

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.23621312942258

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067295505

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
75.60279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trien-4-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB002855

> <GENERIC_NAME>
(2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one

$$$$