Structure Database (LMSD)

Common Name
Phytanic acid
Systematic Name
3,7R,11R,15-tetramethyl-hexadecanoic acid
Synonyms
  • Hexadecanoic acid, 3,7,11,15-tetramethyl-
  • Phytanic acid
  • 3,7,11,15-Tetramethylhexadecanoic acid
  • Phytanoic acid
LM ID
LMPR0104010004
Status
Active
Exact Mass
Calculate m/z
312.30283
Formula



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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
RLCKHJSFHOZMDR-PWCSWUJKSA-N
InChi (Click to copy)
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)/t17-,18-,19?/m1/s1
SMILES (Click to copy)
C(CC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(=O)O

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 369.50
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.54
Molar Refractivity 96.14

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Created at
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Updated at
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