3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid

C15H22O4Si — CID 172753654

IUPAC3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid
SMILESC=Cc1ccc(C(=O)O)c([SiH](C)C)c1OOC(C)(C)C
InChIInChI=1S/C15H22O4Si/c1-7-10-8-9-11(14(16)17)13(20(5)6)12(10)18-19-15(2,3)4/h7-9,20H,1H2,2-6H3,(H,16,17)
InChIKeyKSKVJXIWPBOYHD-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.83
Rot. Bonds5

About 3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid

3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid (PubChem CID 172753654) has the molecular formula C15H22O4Si and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid.

Molecular Properties

Compound Name3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid
PubChem CID172753654
Molecular FormulaC15H22O4Si
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid
SMILESC=Cc1ccc(C(=O)O)c([SiH](C)C)c1OOC(C)(C)C
InChIInChI=1S/C15H22O4Si/c1-7-10-8-9-11(14(16)17)13(20(5)6)12(10)18-19-15(2,3)4/h7-9,20H,1H2,2-6H3,(H,16,17)
InChIKeyKSKVJXIWPBOYHD-UHFFFAOYSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid?
The IUPAC name of 3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid (CID 172753654) is 3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid.
What is the SMILES notation for 3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid?
The canonical SMILES for 3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid is C=Cc1ccc(C(=O)O)c([SiH](C)C)c1OOC(C)(C)C.
What is the InChIKey of 3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid?
The InChIKey is KSKVJXIWPBOYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4Si/c1-7-10-8-9-11(14(16)17)13(20(5)6)12(10)18-19-15(2,3)4/h7-9,20H,1H2,2-6H3,(H,16,17).
What are the key properties of 3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid?
3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid has a molecular weight of 294.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylperoxy-2-dimethylsilyl-4-ethenylbenzoic acid is sourced from PubChem (CID 172753654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).