Structure Database (LMSD)

Common Name
WE 12:0/9:0
Systematic Name
Dodecyl nonanoate
Synonyms
  • WE(12:0/9:0)
LM ID
LMFA07010453
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]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Notoncus ectatommoides (#613365)
Insecta (#50557)
Volatile constituents of two species of Australian formicine ants of the genera Notoncus and Polyrhachis,
Insect Biochem, 1982

String Representations

InChiKey (Click to copy)
PAKQQTBKJHSYEY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H42O2/c1-3-5-7-9-11-12-13-14-16-18-20-23-21(22)19-17-15-10-8-6-4-2/h3-20H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCCC)OCCCCCCCCCCCC

Other Databases

PubChem CID
87220

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 386.80
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.49
Molar Refractivity 101.29

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Created at
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Updated at
15th Jan 2025