Structure Database (LMSD)

Common Name
Isopropyl 2-methyl-2E-pentenoate
Systematic Name
Isopropyl 2-methyl-2E-pentenoate
Synonyms
  • WE(2:0(1Me)/5:1(2E)(2Me))
  • trun-call-1
LM ID
LMFA07010663
Formula
C9H16O2
Exact Mass
Calculate m/z
156.11503
Sum Composition
SFE 9:1
Status
Curated
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]
Branched fatty acids [FA0102]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Prostephanus truncatus (#101470)
Insecta (#50557)
Identification of major component of male-produced aggregation pheromone of larger grain borer,Prostephanus truncatus (Horn) (Coleoptera: Bostrichidae).,
J Chem Ecol, 1991
Pubmed ID: 24258923

String Representations

InChiKey (Click to copy)
ZYNFJRNPUDOPDR-SOFGYWHQSA-N
InChi (Click to copy)
InChI=1S/C9H16O2/c1-5-6-8(4)9(10)11-7(2)3/h6-7H,5H2,1-4H3/b8-6+
SMILES (Click to copy)
O=C(/C(/C)=C/CC)OC(C)C

Other Databases

CHEBI ID
195748
PubChem CID
15071057

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 176.56
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.58
Molar Refractivity 45.79

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Created at
-
Updated at
20th Feb 2024