ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL47483
CHEMBL47483
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H14O2

Additional synonyms for CHEMBL47483 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL47483

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 1.74 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
- - 2.31 2.31 0 9 0.54

Structural Alerts

There are 3 structural alerts for CHEMBL47483. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ICMAFTSLXCXHRK-UHFFFAOYSA-N
Wikipedia Ethyl_pentanoate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL47483



ACToR 539-82-2
Brenda 33907 55324
ChEBI 89771
eMolecules 495171
EPA CompTox Dashboard DTXSID6040161
FDA SRS 95R258T4P6
Human Metabolome Database HMDB0040297
IBM Patent System BAAD8DFAACF6AD3C6133E8454302665A
LipidMaps LMFA07010881
Mcule MCULE-1219537918
MolPort MolPort-001-783-807
Nikkaji J43.250D
NMRShiftDB 20200165
PubChem 10882
PubChem: Thomson Pharma 15291593
SureChEMBL SCHEMBL127083
ZINC ZINC000001648285

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