Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150027
Common Name7-(3,4-dimethyl-5-pentylfuran-2-yl)-heptanoic acid
Systematic Name7-(5-pentyl-3,4-dimethylfuran-2-yl)-heptanoic acid
Synonyms7D5; 3,4-dimethyl-5-pentyl-2-furanheptanoic acid
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID13963863
HMDB IDHMDB0039603
InChIKeyRFNALLFQILGKLF-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H30O3/c1-4-5-8-11-16-14(2)15(3)17(21-16)12-9-6-7-10-13-18(19)20/h4-1
3H2,1-3H3,(H,19,20)
SMILESC(CC)CCC1=C(C)C(C)=C(CCCCCCC(=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 Atoms21Rings1Aromatic Rings1Rotatable Bonds11
 van der Waals
Molecular Volume
315.15Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.21Molar
Refractivity
85.84