Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150023
Common Name3-(3,4-dimethyl-5-pentylfuran-2-yl)-propanoic acid
Systematic Name3-(5-pentyl-3,4-dimethylfuran-2-yl)-propanoic acid
Synonyms3D5; 3,4-dimethyl-5-pentyl-2-furanpropanoic acid
Exact Mass
238.1569 (neutral)    Calculate m/z:
FormulaC14H22O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID23425504
HMDB IDHMDB0112083
InChIKeyOSCJFAHVJDDMFL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C14H22O3/c1-4-5-6-7-12-10(2)11(3)13(17-12)8-9-14(15)16/h4-9H2,1-3H3,(H,
15,16)
SMILESC(CC)CCC1=C(C)C(C)=C(CCC(=O)O)O1
StatusActive
ReferencesFuran fatty acids – Beneficial or harmful to health?
Long Xua, Andrew J. Sinclair, Muniba Faiza, Daoming Li, Xianlin Han, Huiyong Yin,
Yonghua Wang. Progress in Lipid Research, Volume 68, October 2017, pp. 119-137.

https://www.sciencedirect.com/science/article/pii/S016378271730053X
Calculated physicochemical properties (?):
 Heavy Atoms17Rings1Aromatic Rings1Rotatable Bonds7
 van der Waals
Molecular Volume
245.95Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.65Molar
Refractivity
67.37