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
3D model of 9-(3,4-dimethyl-5-pentylfuran-2-yl)-nonanoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
https://link.springer.com/article/10.1007/s11745-005-1438-5
Other Databases
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
Admin
Created at
-
Updated at
-