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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL49996
CHEMBL49996
Compound Name
ChEMBL Synonyms 2-Methyl-Acrylic Acid Methyl Ester
Max Phase 0
Trade Names
Molecular Formula C5H8O2

Additional synonyms for CHEMBL49996 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)C(=C)C
Standard InChI InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
Standard InChI Key VVQNEPGJFQJSBK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL49996

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
100.1 100.0524 1.17 2 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.21 1.21 0 7 0.38

Structural Alerts

There are 7 structural alerts for CHEMBL49996. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VVQNEPGJFQJSBK-UHFFFAOYSA-N
PubChem SID: 144207565 SID: 17389829
Wikipedia Methyl_methacrylate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL49996



ACToR 9011-14-7 80-62-6 162221-54-7 9065-11-6
Brenda 198750
ChEBI 34840
eMolecules 526253
EPA CompTox Dashboard DTXSID2020844
FDA SRS 196OC77688
Human Metabolome Database HMDB0032385
IBM Patent System 3F129491860672F8C5D9DC8ED1294095 EBBEA1DB7D16BB527A3FB8A8C6B80F6A
KEGG Ligand C14527 C19504
Mcule MCULE-9286083206
MolPort MolPort-001-783-931
Nikkaji J3.532G
NMRShiftDB 10008710
PubChem 6658
PubChem: Thomson Pharma 15296984
SureChEMBL SCHEMBL1849
ZINC ZINC000001680392

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