Structure Database (LMSD)

Common Name
3-hexynoic acid
Systematic Name
3-hexynoic acid
Synonyms
  • 3-Hexynoic acid
LM ID
LMFA01030498
Formula
C6H8O2
Exact Mass
Calculate m/z
112.05243
Sum Composition
FA 6:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

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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Reactions graph legend

String Representations

InChiKey (Click to copy)
JHBKYZNFFMIFDA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2,5H2,1H3,(H,7,8)
SMILES (Click to copy)
C(CC#CCC)(=O)O

Other Databases

LIPIDAT ID
4491
PubChem CID
5312635

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 122.02
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 0.87
Molar Refractivity 30.32

Admin

Created at
-
Updated at
25th Apr 2022