Mrv0541 05061305372D          

 16 15  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002929

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC\C=C/C=C/C(/O)=N/CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8-,11-10+

> <INCHI_KEY>
MAGQQZHFHJDIRE-QNRZBPGKSA-N

> <FORMULA>
C14H25NO

> <MOLECULAR_WEIGHT>
223.3544

> <EXACT_MASS>
223.193614427

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.428686247522876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z,2E,4Z)-N-(2-methylpropyl)deca-2,4-dienimidic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.705713375666667

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.540350316843847

> <JCHEM_PKA_STRONGEST_BASIC>
5.938016821480272

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
72.6723

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2E,4Z)-N-(2-methylpropyl)deca-2,4-dienimidic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB002929

> <GENERIC_NAME>
(2E,4E)-Decadienoic isobutylamide

$$$$