Structure Database (LMSD)

Common Name
WE 7:1(5)(2Me,6Me)/9:0
Systematic Name
2,6-Dimethyl-5-heptenyl nonanoate
Synonyms
  • WE(7:1(5)(2Me,6Me)/9:0)
LM ID
LMFA07010597
Formula
C18H36O2
Exact Mass
Calculate m/z
284.271531
Sum Composition
WE 18:0
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
Camponotus clarithorax (#168605)
Insecta (#50557)
Chemistry of the male mandibular gland secretion of the ant, Camponotus clarithorax,
Insect Biochem, 1975

String Representations

InChiKey (Click to copy)
BLWHBJVGTIOHNE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H36O2/c1-5-6-7-8-9-10-14-18(19)20-15-17(4)13-11-12-16(2)3/h16-17H,5-15H2,1-4H3
SMILES (Click to copy)
O=C(CCCCCCCC)OCC(C)CCCC(C)C

Other Databases

CHEBI ID
196214
PubChem CID
56936006

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 334.90
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.03
Molar Refractivity 87.30

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Created at
-
Updated at
20th Jan 2025