5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one

C17H27F3O2Si — CID 23130082

IUPAC5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one
SMILESCC[Si](CC)(CC)OC1(C(F)(F)F)C(=O)C=CC=C1C(C)(C)C
InChIInChI=1S/C17H27F3O2Si/c1-7-23(8-2,9-3)22-16(17(18,19)20)13(15(4,5)6)11-10-12-14(16)21/h10-12H,7-9H2,1-6H3
InChIKeyRIRVLPMPMLAUPL-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.42
Rot. Bonds5

About 5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one

5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one (PubChem CID 23130082) has the molecular formula C17H27F3O2Si and a molecular weight of 348.48 g/mol. Its IUPAC name is 5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one
PubChem CID23130082
Molecular FormulaC17H27F3O2Si
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Name5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one
SMILESCC[Si](CC)(CC)OC1(C(F)(F)F)C(=O)C=CC=C1C(C)(C)C
InChIInChI=1S/C17H27F3O2Si/c1-7-23(8-2,9-3)22-16(17(18,19)20)13(15(4,5)6)11-10-12-14(16)21/h10-12H,7-9H2,1-6H3
InChIKeyRIRVLPMPMLAUPL-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one (CID 23130082) is 5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one is CC[Si](CC)(CC)OC1(C(F)(F)F)C(=O)C=CC=C1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is RIRVLPMPMLAUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O2Si/c1-7-23(8-2,9-3)22-16(17(18,19)20)13(15(4,5)6)11-10-12-14(16)21/h10-12H,7-9H2,1-6H3.
What are the key properties of 5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one?
5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 348.48 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6-triethylsilyloxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 23130082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).