IMPPAT Phytochemical information: 
3-Methyl-2-butenal

3-Methyl-2-butenal
Summary

SMILES: O=CC=C(C)C
InChI: InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
InChIKey: SEPQTYODOKLVSB-UHFFFAOYSA-N
DeepSMILES: O=CC=CC)C
Functional groups: CC(C)=CC=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|Terpenoids
NP Classifier Superclass: Fatty acyls|Monoterpenoids
NP Classifier Class: Acyclic monoterpenoids|Fatty aldehydes
Synonymous chemical names:
3-methyl-2-butenal (syn. prenal), 3-methyl-2-butenal
External chemical identifiers:
CID:CID_61020; ChEMBL:CHEMBL453815; ChEBI:CHEBI:15825; ZINC:ZINC000100006189; FDASRS:2JZ2B60W76; SureChEMBL:SCHEMBL250376; MolPort-003-929-651
Chemical structure download


3-Methyl-2-butenal
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 84.12
Log P RDKit 1.15
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 5
Number of heavy atoms RDKit 6
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 2
Shape complexity RDKit 0.4
Number of rotatable bonds RDKit 1
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


3-Methyl-2-butenal
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 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 0.343827


3-Methyl-2-butenal
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 -5.98
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


3-Methyl-2-butenal
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000387654PCYOX1900
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.