2-Methylbut-2-enal

  • GreenMolBD CID : 89
  • Molecular Formula : C5H8O
  • Molecular Weight : 84.118
  • Exact Molecular Mass : 84.0575
  • IUPAC Name : 2-methylbut-2-enal
  • InChI : InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3
  • InChI Key : ACWQBUSCFPJUPN-UHFFFAOYSA-N
  • Canonical SMILES : CC=C(C)C=O
  • Isomeric SMILES : C/C=C(\C)/C=O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.

1.3. Alternative Parent

Short-chain aldehydes; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Enal; Organic oxide; Hydrocarbon derivative; Short-chain aldehyde; Aldehyde; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.1515 17.07 0 1 6 1 0 0 2.5495 131.319 118.154 0.640562

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-41.609418 2.8 -5.053 -10.07068 -0.03603 5.017

4. Compound Reactivity

DLP nRFG nLMR
7 1 2

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Non-Toxic 1.38897 8527.49 0.0779632 Moderate Strong Moderate Degradable 0.0224263 26.8646

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
Butenal, 2-methyl-
Crotonaldehyde, 2-methyl-
ACWQBUSCFPJUPN-UHFFFAOYSA-N
2-METHYL-2-BUTENAL
2-Butenal, 2-methyl-
Angelaldehyde
100365-71-7
trans-2-Methylcrotonaldehyde
2-methyl-but-2-enal
AC1L1UZK
ACMC-20ch14
CTK0G8906
CTK2F3416
KS-00000WD5
AN-48532
OR192500
FT-0632230
2-Methylbut-2-enal

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Methylbut-2-enal
Abelmoschus esculentus (L.) Moench Pod 3
Litchi chinensis Fruit 8

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
162309956AchemicaSource URLSource DetailACMC-20ch14Source Record URL
162473161ChemTikSource URLSource DetailCTK0G8906Source Record URL
162630621ChemTikSource URLSource DetailCTK2F3416Source Record URL
223654895AN PharmaTechSource URLSource DetailAN-48532Source Record URL
164816024Finetech Industry LimitedSource URLSource DetailFT-0632230Source Record URL
346438925King ScientificSource URLSource DetailKS-00000WD5Source Record URL
3602987551717 CheMall CorporationSource URLSource DetailBG07140043Source Record URL
104323021ABI ChemSource URLSource DetailAC1L1UZKSource Record URL
348559014Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0077165Source Record URL