Structure Database (LMSD)

Common Name
12,13-Dimethyl-5,14-dioxabicyclo[9.2.1]-tetradeca-1(13),11-dien-4-one
Systematic Name
12,13-Dimethyl-5,14-dioxabicyclo[9.2.1]-tetradeca-1(13),11-dien-4-one
Synonyms
LM ID
LMFA07040039
Formula
C14H20O3
Exact Mass
Calculate m/z
236.141245
Sum Composition
FA 14:4;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Carbocyclic fatty acids [FA0114]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
WLZAQMWDLSAMIH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H20O3/c1-10-11(2)13-7-8-14(15)16-9-5-3-4-6-12(10)17-13/h3-9H2,1-2H3
SMILES (Click to copy)
C12OC(=C(C)C=1C)CCCCCOC(=O)CC2

Other Databases

CHEBI ID
169442
PubChem CID
25265919

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 2
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 233.59
Topological Polar Surface Area 41.51
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 3.38
Molar Refractivity 65.51

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Created at
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Updated at
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