Structure Database (LMSD)

Common Name
11-(3,4-dimethyl-5-butylfuran-2-yl)-undecanoic acid
Systematic Name
11-(5-butyl-3,4-dimethylfuran-2-yl)-undecanoic acid
Synonyms
  • 11D4
  • 3,4-dimethyl-5-butyl-2-furanundecanoic acid
  • 12,15-epoxy-13,14-dimethylnonadeca-12,14-dienoic acid
LM ID
LMFA01150021
Status
Active
Exact Mass
Calculate m/z
336.266445
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
HHLJTVKQHLQNRZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H36O3/c1-4-5-14-19-17(2)18(3)20(24-19)15-12-10-8-6-7-9-11-13-16-21(22)23/h4-16H2,1-3H3,(H,22,23)
SMILES (Click to copy)
C(C)CCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)O)O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cyprinus carpio (#7962)
Actinopteri (#186623)
Identification of furan fatty acids in the lipids of common carp (Cyprinus carpio L.).,
Food Chem, 2016
Pubmed ID: 26830577

Other Databases

HMDB ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 1
Rotatable Bonds 14
Van der Waals Molecular Volume 367.05
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.38
Molar Refractivity 99.69

Admin

Created at
-
Updated at
28th Jan 2022