Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150057
Common Name3,4-dimethyl-5-propyl-2-furanoctanoic acid;
Systematic Name8-(3,4-dimethyl-5-propylfuran-2-yl)octanoic acid
SynonymsdiMeF(9,3)
Exact Mass
280.2038 (neutral)    Calculate m/z:
FormulaC17H28O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID134812138
InChIKeyJGGAKHTVIUIVPQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H28O3/c1-4-10-15-13(2)14(3)16(20-15)11-8-6-5-7-9-12-17(18)19/h4-12H2
,1-3H3,(H,18,19)
SMILESC(C)CC1=C(C)C(C)=C(CCCCCCCC(=O)O)O1
StatusActive
ReferencesCatabolism of fish furan fatty acids to urofuran acids in the rat. Biochimica et Biophysica Acta (BBA). Lipids and Lipid Metabolism. D. M. Sand, H. Schlenka, H.Thoma and G. Spiteller. Volume 751, Issue 3, May 1983, Pages 455-461.
https://www.sciencedirect.com/science/article/pii/0005276083903065?via%3Dihub
Calculated physicochemical properties (?):
 Heavy Atoms20Rings1Aromatic Rings1Rotatable Bonds10
 van der Waals
Molecular Volume
297.85Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.82Molar
Refractivity
81.22