Mrv0541 02241217052D          

 16 16  0  0  0  0            999 V2000
   -1.6995    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870   -2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016053

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1CC\C(C)=C/CC\C(C)=C/C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14H,5,7-9H2,1-4H3/b12-6-,13-10-

> <INCHI_KEY>
RESNWHKKMVJDFA-HVZNDUSUSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.016528772323102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,6Z)-3,7-dimethyl-10-(propan-2-yl)cyclodeca-2,6-dien-1-one

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.663667340666667

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.58055469638313

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
71.14939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6Z)-10-isopropyl-3,7-dimethylcyclodeca-2,6-dien-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016053

> <GENERIC_NAME>
Acoragermacrone

$$$$