Structure Database (LMSD)

Systematic Name
isopropyl 7-methyl-4-oct-4E-enoate
Synonyms
  • isopropyl (E)-7-methyl-4-octenoate
LM ID
LMFA07100002
Formula
C12H22O2
Exact Mass
Calculate m/z
198.16198
Sum Composition
SFE 12:1
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]

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

String Representations

InChiKey (Click to copy)
ZBHJLDJEYOQORO-AATRIKPKSA-N
InChi (Click to copy)
InChI=1S/C12H22O2/c1-10(2)8-6-5-7-9-12(13)14-11(3)4/h5-6,10-11H,7-9H2,1-4H3/b6-5+
SMILES (Click to copy)
C(CC/C=C/CC(C)C)(=O)OC(C)C

Other Databases

PubChem CID
164576917

Calculated Physicochemical Properties

Heavy Atoms 14
Rings
Aromatic Rings
Rotatable Bonds 7
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