Structure Database (LMSD)

Common Name
1-methylpropyl-tridecanolide
Systematic Name
1-methylpropyl-tridecanolide
Synonyms
LM ID
LMFA07040053
Formula
C17H32O2
Exact Mass
Calculate m/z
268.24023
Sum Composition
FA 17:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Carbocyclic fatty acids [FA0114]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Linepithema humile (#83485)
Insecta (#50557)
Characterization of aggregation factors and associated compounds from the Argentine ant, Iridomyrmex humilis,
J Chem Ecol, 1980

String Representations

InChiKey (Click to copy)
LCSBQXXSNDOFFD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H32O2/c1-3-15(2)16-13-11-9-7-5-4-6-8-10-12-14-17(18)19-16/h15-16H,3-14H2,1-2H3
SMILES (Click to copy)
C1(OC(C(C)CC)CCCCCCCCCCC1)=O

Other Databases

CHEBI ID
191891
PubChem CID
56936050

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 1
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 305.24
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.54
Molar Refractivity 80.63

Admin

Created at
-
Updated at
4th Apr 2022