Structure Database (LMSD)
Common Name
5E-Octadecene-7,9-diynoic acid
Systematic Name
5E-Octadecene-7,9-diynoic acid
Synonyms
3D model of 5E-Octadecene-7,9-diynoic 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)
IGVKWAAPMVVTFX-BUHFOSPRSA-N
InChi (Click to copy)
InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h13-14H,2-8,15-17H2,1H3,(H,19,20)/b14-13+
SMILES (Click to copy)
C(CCC/C=C/C#CC#CCCCCCCCC)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Paramacrolobium coeruleum
(#162869)
Magnoliopsida
(#3398)
Novel Acetylenic Acids from the Root Bark of Paramacrolobium caeruleum: Inhibitors of 3-Hydroxy-3-methyl-glutaryl Coenzyme A Reductase,
J. Nat. Prod., 1989
J. Nat. Prod., 1989
DOI:
10.1021/np50061a020
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
0
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
321.70
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
4.55
Molar Refractivity
84.17
Reactions
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Admin
Created at
-
Updated at
25th Apr 2022