Structure Database (LMSD)

Common Name
11-Hexadecynyl acetate
Systematic Name
11-Hexadecynyl acetate
Synonyms
LM ID
LMFA07010377
Formula
C18H32O2
Exact Mass
Calculate m/z
280.24023
Sum Composition
SFE 18:2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hemileuca nuttalli (#2680528)
Insecta (#50557)
Sex pheromone of Nuttall's sheep moth, Hemileuca nuttalli, from the Eastern Sierra Nevada Mountains of California,
J Chem Ecol, 1999

String Representations

InChiKey (Click to copy)
CGNKNPUOEKFUNR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-5,8-17H2,1-2H3
SMILES (Click to copy)
O(C(=O)C)CCCCCCCCCCC#CCCCC

Other Databases

CHEBI ID
196502
PubChem CID
3775342

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 329.62
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.54
Molar Refractivity 85.98

Admin

Created at
-
Updated at
6th Jun 2022