Mrv0541 05061306542D          

 17 18  0  0  0  0            999 V2000
    3.3342    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB011078

> <DATABASE_NAME>
foodb

> <SMILES>
CC(O)CCC1C2CC(=C(C)C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h10,12-13,16H,5-8H2,1-4H3

> <INCHI_KEY>
OQZCUYXRSFWCJU-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.32276687704385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(3-hydroxybutyl)-1-methyl-4-(propan-2-ylidene)bicyclo[4.1.0]heptan-3-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.691341759666667

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.60900782917093

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6569503700662418

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
69.848

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(3-hydroxybutyl)-1-methyl-4-(propan-2-ylidene)bicyclo[4.1.0]heptan-3-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011078

> <GENERIC_NAME>
(4S)-Dihydrocurcumenone

$$$$