Structure Database (LMSD)

O O
Common Name
dodecyl nonanoate
Systematic Name
dodecyl nonanoate
Synonyms
  • WE(12:0/9:0)
LM ID
LMFA07010453
Formula
C21H42O2
Exact Mass
Calculate m/z
326.31848
Sum Composition
WE 21:0
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)
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

References

Comments
Pherobase Semiochemicals

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
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