IMPPAT Phytochemical information: 
2,4-Dodecadienamide, N-(2-methylpropyl)-, (2E,4E)-
2,4-Dodecadienamide, N-(2-methylpropyl)-, (2E,4E)-
Summary

SMILES: CCCCCCC/C=C/C=C/C(=O)NCC(C)C
InChI: InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+
InChIKey: BBRMJCAPNGJKEM-AQASXUMVSA-N
DeepSMILES: CCCCCCC/C=C/C=C/C=O)NCCC)C
Functional groups: C/C=C/C=C/C(=O)NC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty amides
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty amides
NP Classifier Class: N-acyl amines
Synonymous chemical names:
2,4-dodecadienoic acid isobutylamide, n-isobutyldodeca-trans-2,4-dienamide
External chemical identifiers:
CID:CID_6443006; ChEMBL:CHEMBL426912; ChEBI:CHEBI:70101; ZINC:ZINC000036294914; FDASRS:5F4WO3BVS9; SureChEMBL:SCHEMBL2262688; MolPort-005-944-951
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,4-Dodecadienamide, N-(2-methylpropyl)-, (2E,4E)-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 251.41
Log P RDKit 4.23
Topological polar surface area (Å2) RDKit 29.1
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.69
Number of rotatable bonds RDKit 10
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
2,4-Dodecadienamide, N-(2-methylpropyl)-, (2E,4E)-
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.35
2,4-Dodecadienamide, N-(2-methylpropyl)-, (2E,4E)-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -3.94
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No