Mrv0541 02241216342D          

 19 18  0  0  0  0            999 V2000
    1.0723    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  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  6  2  0  0  0  0
  6  7  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
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012988

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC\C(C)=C/CC\C(C)=C\CCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11-,17-13+

> <INCHI_KEY>
LTUMRKDLVGQMJU-HSVQFRAPSA-N

> <FORMULA>
C18H30O

> <MOLECULAR_WEIGHT>
262.4302

> <EXACT_MASS>
262.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.83883335736789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
5.341389815333333

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.598762051814713

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2778271430393975

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
87.62849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012988

> <GENERIC_NAME>
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one

$$$$