Structure Database (LMSD)
Systematic Name
2,2,4-Trimethyl-6-(1-oxo-3-phenylpropyl)-1,3,5-cyclohexanetrione
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CTSXBYQFSBUGKB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H20O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3
SMILES (Click to copy)
C1(=O)C(C)(C)C(=O)C(C(=O)CCC2C=CC=CC=2)C(=O)C1C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
2
Aromatic Rings
1
Rotatable Bonds
4
Van der Waals Molecular Volume
301.02
Topological Polar Surface Area
68.28
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
4
logP
2.19
Molar Refractivity
81.23
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Created at
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Updated at
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