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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL42013
CHEMBL42013
Compound Name
ChEMBL Synonyms Acetic Acid 3-Methyl-Butyl Ester
Max Phase 0
Trade Names
Molecular Formula C7H14O2

Additional synonyms for CHEMBL42013 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCOC(=O)C
Standard InChI InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
Standard InChI Key MLFHJEHSLIIPHL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL42013

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
130.2 130.0994 1.6 4 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
- - 2.16 2.16 0 9 0.54

Structural Alerts

There are 3 structural alerts for CHEMBL42013. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MLFHJEHSLIIPHL-UHFFFAOYSA-N
PubChem SID: 144208455 SID: 17388971 SID: 85272558
Wikipedia Isoamyl_acetate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL42013



ACToR 123-92-2
Brenda 20313
ChEBI 31725
eMolecules 478809
EPA CompTox Dashboard DTXSID9025453
FDA SRS Z135787824
Human Metabolome Database HMDB0031528
IBM Patent System 7265BB41F5FD9F5F63B37A3823FB4DC5
KEGG Ligand C12296
Mcule MCULE-3274854886
Metabolights MTBLC31725
MolPort MolPort-000-872-035
Nikkaji J2.012E
PubChem 31276
PubChem: Thomson Pharma 15170668
SureChEMBL SCHEMBL27086
ZINC ZINC000000388082

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