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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

Structural Alerts

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

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

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
ChEBI 34840
eMolecules 526253
FDA SRS 196OC77688
Human Metabolome Database HMDB32385
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 ZINC01680392

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