Structure Database (LMSD)

Common Name
13Z-Hexadecen-11-ynyl acetate
Systematic Name
13Z-Hexadecen-11-ynyl acetate
Synonyms
LM ID
LMFA07010364
Formula
C18H30O2
Exact Mass
Calculate m/z
278.22458
Sum Composition
SFE 18:3
Status
Active
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
Thaumetopoea pityocampa (#208016)
Insecta (#50557)
Identification of a potential sex pheromone of the processionary moth, Thaumetopoea pityocampa,
Tetrahedron Lett, 1981

String Representations

InChiKey (Click to copy)
JMXCLEFVXYXEQH-PLNGDYQASA-N
InChi (Click to copy)
InChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h4-5H,3,8-17H2,1-2H3/b5-4-
SMILES (Click to copy)
O(C(=O)C)CCCCCCCCCCC#C/C=C\CC

Other Databases

CHEBI ID
180163
PubChem CID
13072122

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 326.98
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.31
Molar Refractivity 85.88

Admin

Created at
-
Updated at
6th Jun 2022