tert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate

C18H28I2O5Si — CID 174063863

IUPACtert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate
SMILESCC(C)(C)OC(=O)COOc1cc(I)c(O[Si](C)(C)C(C)(C)C)c(I)c1
InChIInChI=1S/C18H28I2O5Si/c1-17(2,3)23-15(21)11-22-24-12-9-13(19)16(14(20)10-12)25-26(7,8)18(4,5)6/h9-10H,11H2,1-8H3
InChIKeyBVERVFJJNUCYTP-UHFFFAOYSA-N
MW606.31 g/mol
LogP5.93
Rot. Bonds6

About tert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate

tert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate (PubChem CID 174063863) has the molecular formula C18H28I2O5Si and a molecular weight of 606.31 g/mol. Its IUPAC name is tert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate
PubChem CID174063863
Molecular FormulaC18H28I2O5Si
Molecular Weight606.31 g/mol
Exact Mass605.98
IUPAC Nametert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate
SMILESCC(C)(C)OC(=O)COOc1cc(I)c(O[Si](C)(C)C(C)(C)C)c(I)c1
InChIInChI=1S/C18H28I2O5Si/c1-17(2,3)23-15(21)11-22-24-12-9-13(19)16(14(20)10-12)25-26(7,8)18(4,5)6/h9-10H,11H2,1-8H3
InChIKeyBVERVFJJNUCYTP-UHFFFAOYSA-N
XLogP5.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.31
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 tert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate?
The IUPAC name of tert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate (CID 174063863) is tert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate.
What is the SMILES notation for tert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate?
The canonical SMILES for tert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate is CC(C)(C)OC(=O)COOc1cc(I)c(O[Si](C)(C)C(C)(C)C)c(I)c1.
What is the InChIKey of tert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate?
The InChIKey is BVERVFJJNUCYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28I2O5Si/c1-17(2,3)23-15(21)11-22-24-12-9-13(19)16(14(20)10-12)25-26(7,8)18(4,5)6/h9-10H,11H2,1-8H3.
What are the key properties of tert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate?
tert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate has a molecular weight of 606.31 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenyl]peroxyacetate is sourced from PubChem (CID 174063863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).