Structure Database (LMSD)
Common Name
9-(3,4-dimethyl-5-propylfuran-2-yl)-nonanoic acid
Systematic Name
9-(5-propyl-3,4-dimethylfuran-2-yl)-nonanoic acid
Synonyms
- 9D3
3D model of 9-(3,4-dimethyl-5-propylfuran-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)
NMZGYZMOQZXEOU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-4-11-16-14(2)15(3)17(21-16)12-9-7-5-6-8-10-13-18(19)20/h4-13H2,1-3H3,(H,19,20)
SMILES (Click to copy)
CCCC1=C(C)C(C)=C(CCCCCCCCC(=O)O)O1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Cladistia
(#1338366)
Furan fatty acids: occurrence, synthesis, and reactions. Are furan fatty acids responsible for the cardioprotective effects of a fish diet?,
Lipids, 2005
Lipids, 2005
Pubmed ID:
16296395
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
1
Aromatic Rings
1
Rotatable Bonds
11
Van der Waals Molecular Volume
315.15
Topological Polar Surface Area
50.44
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
5.21
Molar Refractivity
85.84
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Updated at
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