undecanoic acid   Click here for help

GtoPdb Ligand ID: 5533

Synonyms: undecanoate | undecoic 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 9
Topological polar surface area 37.3
Molecular weight 186.16
XLogP 4.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCC(=O)O
Isomeric SMILES CCCCCCCCCCC(=O)O
InChI InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
InChI Key ZDPHROOEEOARMN-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
Undecanoic acid
Synonyms Click here for help
undecanoate | undecoic acid
Database Links Click here for help
CAS Registry No. 112-37-8 (source: Scifinder)
ChEBI CHEBI:32368
ChEMBL Ligand CHEMBL108030
GtoPdb PubChem SID 178102175
PubChem CID 8180
RCSB PDB Ligand 11A
Search Google for chemical match using the InChIKey ZDPHROOEEOARMN-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZDPHROOEEOARMN
Search UniChem for chemical match using the InChIKey ZDPHROOEEOARMN-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZDPHROOEEOARMN
Wikipedia Undecanoic_acid