Structure Database (LMSD)

O O
Common Name
WE 5:1(2Z)/6:0
Systematic Name
(2Z)-pent-2-en-1-yl hexanoate
Synonyms
  • Pent-2-enyl hexanoate
  • WE(5:1(2Z)/6:0)
LM ID
LMFA07010987
Formula
C11H20O2
Exact Mass
Calculate m/z
184.14633
Sum Composition
WE 11:1
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]

String Representations

InChiKey (Click to copy)
ZZFNQLFGNVPSOG-VURMDHGXSA-N
InChi (Click to copy)
InChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h6,8H,3-5,7,9-10H2,1-2H3/b8-6-
SMILES (Click to copy)
O=C(CCCCC)OC/C=C\CC

References

Other Databases

HMDB ID
HMDB0032461
CHEBI ID
172048
PubChem CID
5363141

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 211.16
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.36
Molar Refractivity 55.02

Admin

Created at
-
Updated at
11th Jul 2023