6,6-Dimethyl-2,5,10-undecanetrione

HCID 39675

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Basic information

CAS: 50464-96-5
Standard SMILES: CC(=O)CCCC(C)(C)C(=O)CCC(C)=O
InChIKey: ZASZETBXFSDFOD-UHFFFAOYSA-N
Molecular formula: C13H22O3
Average molar mass: 226.31 g/mol
Monoisotopic mass: 226.15689456

Overview

6,6-Dimethyl-2,5,10-undecanetrione has been reported in Negombata corticata with data available.

Names & identifiers

Preferred name: 6,6-Dimethyl-2,5,10-undecanetrione
IUPAC: 6,6-dimethylundecane-2,5,10-trione
English name: 6,6-Dimethylundecane-2,5,10-trione
Molecular formula: C13H22O3
Molecular weight: 226.31

Names & synonyms

6,6-dimethylundecane-2,5,10-trione6,6-DIMETHYL-2,5,10-UNDECANETRIONE50464-96-52,5,10-Undecanetrione, 6,6-dimethyl-CHEMBL1223695DTXSID601984926,6-Dimethyl-2,5,10-undecanetrione #DB-263727

Database identifiers

CAS: 50464-96-5
PubChem CID: 39675
DTXSID: DTXSID60198492
ChEMBL: CHEMBL1223695
Nikkaji: J114.576B

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 51.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 8
Heavy atoms: 16
Formal charge: 0
Complexity: 277

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