phytanic acid   Click here for help

GtoPdb Ligand ID: 2813

2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 14
Topological polar surface area 37.3
Molecular weight 312.3
XLogP 9.6
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(CCCC(CC(=O)O)C)CCCC(CCCC(C)C)C
Isomeric SMILES CC(CCCC(CC(=O)O)C)CCCC(CCCC(C)C)C
InChI InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)
InChI Key RLCKHJSFHOZMDR-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
3,7,11,15-Tetramethylhexadecanoic acid
Database Links Click here for help
CAS Registry No. 14721-66-5 (source: Scifinder)
ChEBI CHEBI:16285
GtoPdb PubChem SID 135651546
PubChem CID 26840
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Wikipedia Phytanic_acid