Mrv1652304152023082D          

 14 13  0  0  0  0            999 V2000
    3.5500   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB010156

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+

> <INCHI_KEY>
JXJIQCXXJGRKRJ-KOOBJXAQSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.217640234148014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
3.67949903

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.728086372982204

> <JCHEM_PKA_STRONGEST_BASIC>
-4.545932361498589

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
64.9192

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pseudoionone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010156

> <GENERIC_NAME>
Pseudoionone

$$$$