IMPPAT Phytochemical information: 
2-Hexenal
2-Hexenal
Summary

SMILES: CCC/C=C/C=O
InChI: InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+
InChIKey: MBDOYVRWFFCFHM-SNAWJCMRSA-N
DeepSMILES: CCC/C=C/C=O
Functional groups: 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:
2-hexenal (e), (e)-2-hexenal, hexenal, 2-(e)-hexenal, (e)-hex-2-en-1-al, 2-hexena, 2-hexenal,€, (e)-hex-2-enal, (e) -hex-2-enal, 2-hexenal, (e)–2–hexenal, (e)-2- hexenal, (e)-2-hexenai, (E)-2-hexenal, e-2-hexenal, trans-hex-2-enal, 2-hexen-1-al, a-beta-hexenal, 2-Hexenal, 2e-hexenal, trans-2-hexenal, ( e )-hex-2-enal, (e)-2-hexenale
External chemical identifiers:
CID:CID_5281168; ChEMBL:CHEMBL2228570; ChEBI:CHEBI:28913; ZINC:ZINC000001531148; FDASRS:69JX3AIR1I; SureChEMBL:SCHEMBL29822; MolPort-001-769-762
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-Hexenal
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 98.15
Log P RDKit 1.54
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 6
Number of heavy atoms RDKit 7
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 3
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 3
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-Hexenal
Drug-likeness
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 3
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 0.386288
2-Hexenal
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.82
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
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