pentanoic acid   Click here for help

GtoPdb Ligand ID: 1061

Synonyms: n-pentanoic acid | N-valeric acid | pentanoate | valeric acid
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 37.3
Molecular weight 102.07
XLogP 1.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCC(=O)O
Isomeric SMILES CCCCC(=O)O
InChI InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
InChI Key NQPDZGIKBAWPEJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
Pentanoic acid
Synonyms Click here for help
n-pentanoic acid | N-valeric acid | pentanoate | valeric acid
Database Links Click here for help
CAS Registry No. 109-52-4
ChEBI CHEBI:17418
ChEMBL Ligand CHEMBL268736
DrugBank Ligand DB02406
GtoPdb PubChem SID 135651537
PubChem CID 7991
RCSB PDB Ligand LEA
Search Google for chemical match using the InChIKey NQPDZGIKBAWPEJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NQPDZGIKBAWPEJ
Search UniChem for chemical match using the InChIKey NQPDZGIKBAWPEJ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone NQPDZGIKBAWPEJ
Wikipedia Pentanoic_acid