Structure Database (LMSD)

Common Name
WE 16:0/4:0(2Me)
Systematic Name
hexadecyl 2-methyl-butanoate
Synonyms
  • WE(16:0/4:0(2Me))
LM ID
LMFA07010509
Formula
C21H42O2
Exact Mass
Calculate m/z
326.318481
Sum Composition
WE 21:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Staphylinidae (#29026)
Insecta (#50557)
The defensive secretion of omaliinae and proteininae (Coleoptera: Staphylinidae): Its chemistry, biological and taxonomic significance,
Biochem Syst Ecol, 1991

String Representations

InChiKey (Click to copy)
WDBNFLCQPANHKC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(22)20(3)5-2/h20H,4-19H2,1-3H3
SMILES (Click to copy)
O=C(C(C)CC)OCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
23396746

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 386.80
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.34
Molar Refractivity 101.22

Admin

Created at
-
Updated at
14th Feb 2025