Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01150016
Common Name9-(3,5-dimethylfuran-2-yl)-nonanoic acid
Systematic Name3,5-dimethyl-2-furannonanoic acid
Synonyms9M1
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 CID134812131
InChIKeyZGIVGCXIXDJGBC-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H24O3/c1-12-11-13(2)18-14(12)9-7-5-3-4-6-8-10-15(16)17/h11H,3-10H2,1
-2H3,(H,16,17)
SMILESCC1=CC(C)=C(CCCCCCCCC(=O)O)O1
StatusActive
ReferencesTwo new furans from the brown alga Acrocarpia paniculata: the use of 4-phenyl-4H-1,2,4-triazoline-3,5-dione to determine the substitution pattern of a furan. R Kazlauskas, PT Murphy, RJ Wells and RP Gregson. Australian Journal of Chemistry. Volume 3, Issue 1, pp. 165 - 170.

http://www.publish.csiro.au/ch/CH9820165
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
 logP4.25Molar
Refractivity
71.84