Structure Database (LMSD)

Common Name
Isopropyl 2,4-dimethyl-2E,4E-heptadienoate
Systematic Name
Isopropyl 2,4-dimethyl-2E,4E-heptadienoate
Synonyms
  • WE(2:0(1Me)/7:2(2E,4E)(2Me,4Me))
  • trun-call 2
LM ID
LMFA07010664
Formula
C12H20O2
Exact Mass
Calculate m/z
196.14633
Sum Composition
SFE 12:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Fatty esters [FA07]
Short fatty esters [FA0710]

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)
ODGPAJTXQMSFEA-AMMQDNIMSA-N
InChi (Click to copy)
InChI=1S/C12H20O2/c1-6-7-10(4)8-11(5)12(13)14-9(2)3/h7-9H,6H2,1-5H3/b10-7+,11-8+
SMILES (Click to copy)
O=C(/C(/C)=C/C(/C)=C/CC)OC(C)C

Other Databases

CHEBI ID
195909
PubChem CID
20056444

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 225.82
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.53
Molar Refractivity 59.54

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Created at
-
Updated at
20th Feb 2024