Structure Database (LMSD)
Common Name
2-octynoic acid
Systematic Name
2-octynoic acid
Synonyms
- 2-Octynoic acid
- 2-Octyn-1-oic acid
- Pentylpropiolic acid
No other lipid differing only in stereochemistry/bond geometry found
3D model of 2-octynoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
BQDKCWCMDBMLEH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)
SMILES (Click to copy)
C(C#CCCCCC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
10
Rings
0
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
156.62
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
1.65
Molar Refractivity
39.55
Admin
Created at
-
Updated at
25th Apr 2022