Structure Database (LMSD)

Common Name
9-(3,4-dimethyl-5-pentylfuran-2-yl)-nonanoic acid
Systematic Name
9-(5-penthyl-3,4-dimetylfuran-2-yl)-nonanoic acid
Synonyms
  • 9D5
LM ID
LMFA01150011
Status
Active
Exact Mass
Calculate m/z
322.250795
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)
GGNZKBPHAMNUOU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H34O3/c1-4-5-10-13-18-16(2)17(3)19(23-18)14-11-8-6-7-9-12-15-20(21)22/h4-15H2,1-3H3,(H,21,22)
SMILES (Click to copy)
C(CC)CCC1=C(C)C(C)=C(CCCCCCCCC(=O)O)O1

References

Reference
Furan fatty acids: Occurrence, synthesis, and reactions. Are furan fatty acids responsible for the cardioprotective effects of a fish diet? Gerhard Spiteller. Lipids, Volume 40, Issue 8, August 2005. pp 755–771.

https://link.springer.com/article/10.1007/s11745-005-1438-5

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 1
Rotatable Bonds 13
Van der Waals Molecular Volume 349.75
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.99
Molar Refractivity 95.07

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Updated at
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