Structure Database (LMSD)

Common Name
WE 18:0/3:0(2Me)
Systematic Name
Octadecyl isobutyrate
Synonyms
  • WE(18:0/3:0(2Me))
LM ID
LMFA07010678
Formula
C22H44O2
Exact Mass
Calculate m/z
340.334131
Sum Composition
WE 22:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Riptortus clavatus (#41704)
Insecta (#50557)
A new component of attractive aggregation pheromone in the bean bug, Riptortus clavatus (Thunberg) (Heteroptera: Alydidae),
Appl Entomol Zool, 2007

String Representations

InChiKey (Click to copy)
BFOWFJVKPAEFMZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h21H,4-20H2,1-3H3
SMILES (Click to copy)
O=C(C(C)C)OCCCCCCCCCCCCCCCCCC

Other Databases

CHEBI ID
196298
PubChem CID
560581

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 404.10
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.73
Molar Refractivity 105.83

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Created at
-
Updated at
15th Jan 2025