tert-butyl benzenecarboperoxoate

C11H14O3 — CID 11966

IUPACtert-butyl benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccccc1
InChIInChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyGJBRNHKUVLOCEB-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl benzenecarboperoxoate

tert-butyl benzenecarboperoxoate (PubChem CID 11966) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is tert-butyl benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl benzenecarboperoxoate
PubChem CID11966
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nametert-butyl benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccccc1
InChIInChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyGJBRNHKUVLOCEB-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 benzenecarboperoxoate?
The IUPAC name of tert-butyl benzenecarboperoxoate (CID 11966) is tert-butyl benzenecarboperoxoate.
What is the SMILES notation for tert-butyl benzenecarboperoxoate?
The canonical SMILES for tert-butyl benzenecarboperoxoate is CC(C)(C)OOC(=O)c1ccccc1.
What is the InChIKey of tert-butyl benzenecarboperoxoate?
The InChIKey is GJBRNHKUVLOCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of tert-butyl benzenecarboperoxoate?
tert-butyl benzenecarboperoxoate has a molecular weight of 194.23 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl benzenecarboperoxoate is sourced from PubChem (CID 11966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).