Mrv0541 02241210542D          

 13 12  0  0  0  0            999 V2000
    2.1445   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.2058    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  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  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>
FDB010401

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC\C=C/CC\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-12H,2-5,8-9H2,1H3/b7-6-,11-10+

> <INCHI_KEY>
VPEGROOEBNSCCL-JFEAUALZSA-N

> <FORMULA>
C12H20O

> <MOLECULAR_WEIGHT>
180.2866

> <EXACT_MASS>
180.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.584017931143286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6Z)-dodeca-2,6-dienal

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
3.955593698333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.23135746856852

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
59.964099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6Z)-dodeca-2,6-dienal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010401

> <GENERIC_NAME>
2-trans-6-cis-Dodecadienal

$$$$