Structure Database (LMSD)

O O
Systematic Name
ethyl 7-methyl-4-non-4E-enoate
Synonyms
  • ethyl (E)-7-methyl-4-nonenoate
LM ID
LMFA07100003
Formula
C12H22O2
Exact Mass
Calculate m/z
198.16198
Sum Composition
SFE 12:1
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]

String Representations

InChiKey (Click to copy)
WXSUUXNMRVJUGI-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C12H22O2/c1-4-11(3)9-7-6-8-10-12(13)14-5-2/h6-7,11H,4-5,8-10H2,1-3H3/b7-6+
SMILES (Click to copy)
C(CC/C=C/CC(C)CC)(=O)OCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Crisicoccus azaleae (#1010634)
Insecta (#50557)
Sex Pheromone of the Azalea Mealybug With a Non-Terpene Structure.,
J Chem Ecol, 2022
Pubmed ID: 35945405

Other Databases

PubChem CID
164576919

Calculated Physicochemical Properties

Heavy Atoms 14
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 228.46
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 3.61
Molar Refractivity 59.57

Admin

Created at
31st Aug 2022
Updated at
31st Aug 2022