[butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate

C₁₆H₂₃FO₃Si — CID 123421345

About [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate

[butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate (PubChem CID 123421345) has the molecular formula C₁₆H₂₃FO₃Si and a molecular weight of 310.44 g/mol. Its IUPAC name is [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate.

Molecular Properties

• Compound Name: [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate
• PubChem CID: 123421345
• Molecular Formula: C₁₆H₂₃FO₃Si
• Molecular Weight: 310.44 g/mol
• Exact Mass: 310.14
• IUPAC Name: [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate
• SMILES: CCCC[Si](C)(C)OOC(=O)C=C(C)c1ccc(F)cc1
• InChI: InChI=1S/C16H23FO3Si/c1-5-6-11-21(3,4)20-19-16(18)12-13(2)14-7-9-15(17)10-8-14/h7-10,12H,5-6,11H2,1-4H3
• InChIKey: JFAICRVKCSLWFW-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.44
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate?

The IUPAC name of [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate (CID 123421345) is [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate.

What is the SMILES notation for [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate?

The canonical SMILES for [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate is CCCC[Si](C)(C)OOC(=O)C=C(C)c1ccc(F)cc1.

What is the InChIKey of [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate?

The InChIKey is JFAICRVKCSLWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO3Si/c1-5-6-11-21(3,4)20-19-16(18)12-13(2)14-7-9-15(17)10-8-14/h7-10,12H,5-6,11H2,1-4H3.

What are the key properties of [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate?

[butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate has a molecular weight of 310.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate is sourced from PubChem (CID 123421345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123421345 — identifiers, structure, computed properties (public domain)

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