6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one

C20H26O4 — CID 11834636

IUPAC6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one
SMILESCC(C)(C)C(=O)C1=C(C(C)(C)C)OC(C)(c2ccccc2)OC1=O
InChIInChI=1S/C20H26O4/c1-18(2,3)15(21)14-16(19(4,5)6)23-20(7,24-17(14)22)13-11-9-8-10-12-13/h8-12H,1-7H3
InChIKeyQSQGXJKMYBNWGN-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.35
Rot. Bonds2

About 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one

6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one (PubChem CID 11834636) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one
PubChem CID11834636
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one
SMILESCC(C)(C)C(=O)C1=C(C(C)(C)C)OC(C)(c2ccccc2)OC1=O
InChIInChI=1S/C20H26O4/c1-18(2,3)15(21)14-16(19(4,5)6)23-20(7,24-17(14)22)13-11-9-8-10-12-13/h8-12H,1-7H3
InChIKeyQSQGXJKMYBNWGN-UHFFFAOYSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one
CID 7103158
1-(5-tert-butyl-2-methyl-2-phenyl-1,3,4-oxadiazol-3-yl)-2,2-dimethylpropan-1-one
CID 11150819
6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one
CID 11811242
(5S)-5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid
CID 76969700
2,5-dimethyl-2-phenyl-1,3-dioxolan-4-one
CID 14546285
(2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid
CID 163625725
2,2-dimethyl-1-(4-methyl-4-phenylpiperidin-1-yl)propan-1-one
CID 142910401
6-(4-methoxyphenyl)-2-methyl-2-phenyl-1,3-dioxin-4-one
CID 2931438
(2R,5R)-2-methyl-2,5-diphenyl-1,3-dioxolan-4-one
CID 102069658
3-hydroxy-5-methyl-5-phenylfuran-2-one
CID 14661185
(5R)-4-hydroxy-5-methyl-5-phenylfuran-2-one
CID 69070002
5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one
CID 10681851

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one?
The IUPAC name of 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one (CID 11834636) is 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one?
The canonical SMILES for 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one is CC(C)(C)C(=O)C1=C(C(C)(C)C)OC(C)(c2ccccc2)OC1=O.
What is the InChIKey of 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one?
The InChIKey is QSQGXJKMYBNWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-18(2,3)15(21)14-16(19(4,5)6)23-20(7,24-17(14)22)13-11-9-8-10-12-13/h8-12H,1-7H3.
What are the key properties of 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one?
6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one has a molecular weight of 330.42 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-2-phenyl-1,3-dioxin-4-one is sourced from PubChem (CID 11834636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).