Structure Database (LMSD)
Common Name
3,7-Dimethyl-8,11-dioxo-2E,6E,9E-dodecatrienal
Systematic Name
3,7-Dimethyl-8,11-dioxo-2E,6E,9E-dodecatrienal
Synonyms
LM ID
LMFA06000156
Formula
Exact Mass
Calculate m/z
234.125595
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 3,7-Dimethyl-8,11-dioxo-2E,6E,9E-dodecatrienal
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
PQXIJIXNDRFJBT-WWUHPALESA-N
InChi (Click to copy)
InChI=1S/C14H18O3/c1-11(9-10-15)5-4-6-12(2)14(17)8-7-13(3)16/h6-10H,4-5H2,1-3H3/b8-7+,11-9+,12-6+
SMILES (Click to copy)
C(/C=C(\C)/CC/C=C(\C)/C(=O)/C=C/C(=O)C)(=O)[H]
References
Calculated Physicochemical Properties
Heavy Atoms
17
Rings
0
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
261.29
Topological Polar Surface Area
51.21
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
2.57
Molar Refractivity
67.64
Admin
Created at
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Updated at
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