Mrv0541 02241218522D          

 12 11  0  0  0  0            999 V2000
   -3.9324   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB005180

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC\C=C\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+

> <INCHI_KEY>
UVIUIIFPIWRILL-XBLVEGMJSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.26

> <EXACT_MASS>
166.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.553155648241365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-undeca-2,4-dienal

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.5110250333333335

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1364411378670765

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
55.363099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-undeca-2,4-dienal

> <JCHEM_VEBER_RULE>
1

$$$$