Structure Database (LMSD)

O O
Systematic Name
isopropyl 7-methyl-4-non-4E-enoate
Synonyms
  • isopropyl (E)-7-methyl-4-nonenoate
LM ID
LMFA07100001
Formula
C13H24O2
Exact Mass
Calculate m/z
212.17763
Sum Composition
SFE 13:1
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)
LENNYCOKHDKCQF-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C13H24O2/c1-5-12(4)9-7-6-8-10-13(14)15-11(2)3/h6-7,11-12H,5,8-10H2,1-4H3/b7-6+
SMILES (Click to copy)
C(CC/C=C/CC(C)CC)(=O)OC(C)C

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
164576926

Calculated Physicochemical Properties

Heavy Atoms 15
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 245.76
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 4.00
Molar Refractivity 64.19

Admin

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