Structure Database (LMSD)

O O
Common Name
WE 6:0/6:1(2E)
Systematic Name
hexyl (2E)-hex-2-enoate
Synonyms
  • Hexyl 2E-hexenoate
  • WE(6:0/6:1(2E))
LM ID
LMFA07010904
Formula
C12H22O2
Exact Mass
Calculate m/z
198.16198
Sum Composition
WE 12:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
NGQTTWDHJIMWOI-CSKARUKUSA-N
InChi (Click to copy)
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h8,10H,3-7,9,11H2,1-2H3/b10-8+
SMILES (Click to copy)
O(CCCCCC)C(=O)/C=C/CCC

References

Other Databases

HMDB ID
HMDB0038269
CHEBI ID
171821
PubChem CID
6435861

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 228.46
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.75
Molar Refractivity 59.64

Admin

Created at
-
Updated at
7th Jul 2023