Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150037
Common Name2-furan-octanoic acid
Systematic Name2-furanoctanoic acid
Synonyms2-furanoctanoic acid
Exact Mass
210.1256 (neutral)    Calculate m/z:
FormulaC12H18O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID11790484
InChIKeySXQRVQKQTIWUKR-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H18O3/c13-12(14)9-5-3-1-2-4-7-11-8-6-10-15-11/h6,8,10H,1-5,7,9H2,(H,
13,14)
SMILESC1=CC=C(CCCCCCCC(=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 Atoms15Rings1Aromatic Rings1Rotatable Bonds8
 van der Waals
Molecular Volume
211.35Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.25Molar
Refractivity
57.75