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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL53493
CHEMBL53493
Compound Name 2-methyl-(E)-2-butenal
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H8O

Additional synonyms for CHEMBL53493 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C=C(/C)\C=O
Standard InChI InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
Standard InChI Key ACWQBUSCFPJUPN-HWKANZROSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL53493

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
84.1 84.0575 1.36 1 17.07 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.19 1.19 0 6 0.35

Structural Alerts

There are 8 structural alerts for CHEMBL53493. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ACWQBUSCFPJUPN-HWKANZROSA-N
Wikipedia Trans-2-Methyl-2-butenal

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL53493



ACToR 6038-09-1 1115-11-3 497-03-0
Brenda 63224 106547
eMolecules 487133
EPA CompTox Dashboard DTXSID1049308
FDA SRS 27ZVE2K81C
IBM Patent System 8DEC1613DC07ADCF86953DEC5503A748
MolPort MolPort-001-792-101
Nikkaji J126.513J J102.093E
NMRShiftDB 20209378
PubChem 5321950
PubChem: Thomson Pharma 14940425
SureChEMBL SCHEMBL282722
ZINC ZINC000001577193

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ACWQBUSCFPJUPN-HWKANZROSA-N spacer
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