ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL47769
CHEMBL47769
Compound Name ACETIC ACID PENTYL ESTER
ChEMBL Synonyms Acetic Acid Pentyl Ester
Max Phase 0
Trade Names
Molecular Formula C7H14O2

Additional synonyms for CHEMBL47769 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCOC(=O)C
Standard InChI InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
Standard InChI Key PGMYKACGEOXYJE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL47769

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 1.81 5 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
- - 2.31 2.31 0 9 0.42

Structural Alerts

There are 5 structural alerts for CHEMBL47769. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PGMYKACGEOXYJE-UHFFFAOYSA-N
PubChem SID: 144208826 SID: 144210678
Wikipedia Amyl_acetate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL47769



ACToR 628-63-7
Brenda 101062 45323 101140 35066 103206
ChEBI 87362
eMolecules 478500
EPA CompTox Dashboard DTXSID1027263
FDA SRS 92Q24NH7AS
Human Metabolome Database HMDB0039095
IBM Patent System ADE3C50D050C8FF0476A0C39CDDCB8C4
LipidMaps LMFA07010176
Mcule MCULE-4911325533
Metabolights MTBLC87362
MolPort MolPort-001-783-795
Nikkaji J1.224F
NMRShiftDB 20096918
PubChem 12348
PubChem: Thomson Pharma 14867260
Rhea 87362
SureChEMBL SCHEMBL10663
ZINC ZINC000001586314

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