Structure Database (LMSD)

Common Name
Ethyl (E)-3-hexenoate
Systematic Name
ethyl (3Z)-hex-3-enoate
Synonyms
LM ID
LMFA07010849
Formula
C8H14O2
Exact Mass
Calculate m/z
142.09938
Sum Composition
SFE 8:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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]

String Representations

InChiKey (Click to copy)
VTSFIPHRNAESED-WAYWQWQTSA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5-
SMILES (Click to copy)
O=C(C/C=C\CC)OCC

Other Databases

HMDB ID
HMDB0032266
CHEBI ID
195733
PubChem CID
5362623

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 159.26
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.19
Molar Refractivity 41.17

Admin

Created at
-
Updated at
6th Jun 2022