Structure Database (LMSD)

O O
Common Name
9Z-Dodecen-7-ynyl acetate
Systematic Name
9Z-Dodecen-7-ynyl acetate
Synonyms
LM ID
LMFA07010247
Formula
C14H22O2
Exact Mass
Calculate m/z
222.16198
Sum Composition
SFE 14:3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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]

String Representations

InChiKey (Click to copy)
SXWXADDOSOYZMO-PLNGDYQASA-N
InChi (Click to copy)
InChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h4-5H,3,8-13H2,1-2H3/b5-4-
SMILES (Click to copy)
O(C(=O)C)CCCCCCC#C/C=C\CC

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
A new highly effective synthetic pheromone mimic for Lobesia botrana (Lepidoptera: Tortricidae),
Z Naturforschung C, 1988

Other Databases

CHEBI ID
180064
PubChem CID
6443231

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 257.78
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.75
Molar Refractivity 67.42

Admin

Created at
-
Updated at
6th Jun 2022