Structure database (LMSD)

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LM IDLMFA01150024
Common Name5-(3,4-dimethyl-5-pentylfuran-2-yl)-pentanoic acid
Systematic Name5-(5-pentyl-3,4-dimethylfuran-2-yl)-pentanoic acid
Synonyms5D5; 3,4-dimethyl-5-pentyl-2-furanpentanoic acid
Exact Mass
266.1882 (neutral)    Calculate m/z:
FormulaC16H26O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHeterocyclic fatty acids [FA0115]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID85564651
HMDB IDHMDB0112085
InChIKeyIVHFOCAFZRRFIX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H26O3/c1-4-5-6-9-14-12(2)13(3)15(19-14)10-7-8-11-16(17)18/h4-11H2,1-
3H3,(H,17,18)
SMILESC(CC)CCC1=C(C)C(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 Atoms19Rings1Aromatic Rings1Rotatable Bonds9
 van der Waals
Molecular Volume
280.55Topological Polar
Surface Area
50.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.43Molar
Refractivity
76.60