Mrv0541 02241216512D          

 13 12  0  0  0  0            999 V2000
    4.2895   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019215

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCC\C=C\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-12H,2-7H2,1H3/b9-8+,11-10+

> <INCHI_KEY>
QKTZBZWNADPFOL-BNFZFUHLSA-N

> <FORMULA>
C12H20O

> <MOLECULAR_WEIGHT>
180.2866

> <EXACT_MASS>
180.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.377214334449082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
3.955593698333333

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.136441137877996

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
59.964099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019215

> <GENERIC_NAME>
(2E,4E)-2,4-Dodecadienal

$$$$