Structure Database (LMSD)
Common Name
Callosobruchusic acid
Systematic Name
3,7-Dimethyl-2E-octene-1,8-dioic acid
Synonyms
- (2E)‑3,7‑dimethyloct-2‑enedioic acid
LM ID
LMFA01170131
Formula
Exact Mass
Calculate m/z
200.10486
Sum Composition
Status
Active
3D model of Callosobruchusic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Callosobruchus chinensis
(#146774)
Insecta
(#50557)
Synthesis and biological activity of optically active forms of (E)-3, 7-dimethyl-2-octene-1, 8-dioic acid (callosobruchusic acid) : A component of the copulation release pheromone (erectin) of the azuki bean weevil,
Tetrahedron, 1983
Tetrahedron, 1983
String Representations
InChiKey (Click to copy)
VNSKHKIHRLWODC-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h6,8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/b7-6+
SMILES (Click to copy)
C(/C=C(\C)/CCCC(C)C(O)=O)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
14
Rings
0
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
208.80
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
1.91
Molar Refractivity
52.04
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Updated at
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