Structure Database (LMSD)

O O
Common Name
9-Octadecenyl 3-methylbutanoate
Systematic Name
9-Octadecenyl 3-methylbutanoate
Synonyms
  • WE(18:1(9E)/4:0(3Me))
LM ID
LMFA07010632
Formula
C23H44O2
Exact Mass
Calculate m/z
352.33413
Sum Composition
WE 23:1
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]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
LOCNAPVACGRDIV-VAWYXSNFSA-N
InChi (Click to copy)
InChI=1S/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24)21-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3/b12-11+
SMILES (Click to copy)
O=C(CC(C)C)OCCCCCCCC/C=C/CCCCCCCC

References

Comments
Pherobase Semiochemicals

Other Databases

PubChem CID
13338913

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 418.76
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.90
Molar Refractivity 110.36

Admin

Created at
-
Updated at
-