Structure Database (LMSD)

Common Name
ethyl 2E-propenoate
Systematic Name
ethyl 2E-propenoate
Synonyms
  • WE(2:0/3:1(2E))
LM ID
LMFA07010505
Formula
C5H8O2
Exact Mass
Calculate m/z
100.05243
Sum Composition
SFE 5:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
JIGUQPWFLRLWPJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3
SMILES (Click to copy)
O=C(C=C)OCC

Other Databases

KEGG ID
C19238
HMDB ID
HMDB0033978
CHEBI ID
82327
PubChem CID
8821

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 107.36
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.02
Molar Refractivity 27.32

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Created at
-
Updated at
6th Jun 2022