1-(4-Methoxyphenyl)-2,2-dimethylbutane-1,3-dione

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Basic information

CAS: 100612-50-8
Standard SMILES: COc1ccc(C(=O)C(C)(C)C(C)=O)cc1
InChIKey: DFEUKLAQUXACEA-UHFFFAOYSA-N
Molecular formula: C13H16O3
Average molar mass: 220.26 g/mol
Monoisotopic mass: 220.10994437

Names & identifiers

Preferred name: 1-(4-Methoxyphenyl)-2,2-dimethylbutane-1,3-dione
IUPAC: 1-(4-methoxyphenyl)-2,2-dimethylbutane-1,3-dione

Names & synonyms

100612-50-81-(4-Methoxyphenyl)-2,2-dimethylbutane-1,3-dioneDTXSID30576521RefChem:225302DTXCID505272921,3-Butanedione, 1-(4-methoxyphenyl)-2,2-dimethyl-

Database identifiers

CAS: 100612-50-8
PubChem CID: 15664478
DTXSID: DTXSID30576521

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 273

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