Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150025
Common Name5-(3-methyl-5-pentylfuran-2-yl)-pentanoic acid
Systematic Name5-(5-pentyl-3-methylfuran-2-yl)-pentanoic acid
Synonyms5M5; 3-methyl-5-pentyl-2-furanpentanoic acid
Exact Mass
252.1725 (neutral)    Calculate m/z:
FormulaC15H24O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID54171982
HMDB IDHMDB0112086
InChIKeyOVQQXXHYNCJQNP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H24O3/c1-3-4-5-8-13-11-12(2)14(18-13)9-6-7-10-15(16)17/h11H,3-10H2,1
-2H3,(H,16,17)
SMILESC(CC)CCC1=CC(C)=C(CCCCC(=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 Atoms18Rings1Aromatic Rings1Rotatable Bonds9
 van der Waals
Molecular Volume
263.25Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.12Molar
Refractivity
71.86