IMPPAT Phytochemical information: 
2,4-Decadienal
2,4-Decadienal
Summary

SMILES: CCCCC/C=C/C=C/C=O
InChI: InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+
InChIKey: JZQKTMZYLHNFPL-BLHCBFLLSA-N
DeepSMILES: CCCCC/C=C/C=C/C=O
Functional groups: C/C=C/C=C/C=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Fatty aldehydes
Synonymous chemical names:
2e4e-deca-24-dienal, (e,e)-2,4-decadienol, trans,trans-2,4-decadienal, 2(e), 4(e)-decadienal, 2,4-Decadienal, (e,e )-2,4-decadienal, 2(e), 4(z)-decadienal, trans, trans-2,4-decadienal, (e.e.)-2-4-decadienal, (e.e)2-4-decadienal, deca-2(e),4(e)-dienal, (2e,4e)-2,4-decadienal, 2,4-decadienal, (e,e)-2,4-decadienal
External chemical identifiers:
CID:CID_5283349; ChEMBL:CHEMBL443949; ChEBI:CHEBI:149547; ZINC:ZINC000002014252; FDASRS:3G88X2RK09; SureChEMBL:SCHEMBL229020; MolPort-003-927-283
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,4-Decadienal
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 152.24
Log P RDKit 2.88
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
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 5
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 6
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-Decadienal
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.247395
2,4-Decadienal
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.92
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
2,4-Decadienal
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000285930AKR1B1700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.