Structure Database (LMSD)
Common Name
Dehydrocrepenynic acid
Systematic Name
9Z,14Z-Octadecadien-12-ynoic acid
Synonyms
- (9Z,14Z)-octa-deca-9,14-di-en-12-ynoic acid
3D model of Dehydrocrepenynic 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)
VFYDOTWODCSOBH-ACHWKMRWSA-N
InChi (Click to copy)
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,9-10H,2-3,6-8,11,14-17H2,1H3,(H,19,20)/b5-4-,10-9-
SMILES (Click to copy)
C(CCCCC#CC/C=C\CCC/C=C\CCC)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Afzelia quanzensis
(#162644)
Magnoliopsida
(#3398)
Afzelia cuanzensis seed oil: a source of crepenynic and 14,15-dehydrocrepenynic acid,
Chem. Commun, 1967
Chem. Commun, 1967
DOI:
10.1039/C19670000295
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
0
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
324.34
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
5.11
Molar Refractivity
85.54
Reactions
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Admin
Created at
-
Updated at
25th Apr 2022