Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01170024
Common Name3-methyl-hexadecanedioic acid
Systematic Name3-methyl-hexadecanedioic acid
Synonyms-
Exact Mass
300.2301 (neutral)    Calculate m/z:
FormulaC17H32O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
Alternative ClassesBranched fatty acids[FA0102]
LIPIDAT ID5187
PubChem CID9543664
InChIKeyRMCPRRDMUKXQID-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H32O4/c1-15(14-17(20)21)12-10-8-6-4-2-3-5-7-9-11-13-16(18)19/h15H,2-
14H2,1H3,(H,18,19)(H,20,21)
SMILESC(CC(C)CCCCCCCCCCCCC(=O)O)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
332.54Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.86Molar
Refractivity
84.46