2-tert-butylperoxyphenol

C10H14O3 — CID 91375188

IUPAC2-tert-butylperoxyphenol
SMILESCC(C)(C)OOc1ccccc1O
InChIInChI=1S/C10H14O3/c1-10(2,3)13-12-9-7-5-4-6-8(9)11/h4-7,11H,1-3H3
InChIKeyBNCPEVUYCLKMEX-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.50
Rot. Bonds2

About 2-tert-butylperoxyphenol

2-tert-butylperoxyphenol (PubChem CID 91375188) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-tert-butylperoxyphenol.

Molecular Properties

Compound Name2-tert-butylperoxyphenol
PubChem CID91375188
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-tert-butylperoxyphenol
SMILESCC(C)(C)OOc1ccccc1O
InChIInChI=1S/C10H14O3/c1-10(2,3)13-12-9-7-5-4-6-8(9)11/h4-7,11H,1-3H3
InChIKeyBNCPEVUYCLKMEX-UHFFFAOYSA-N
XLogP2.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
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 2-tert-butylperoxyphenol?
The IUPAC name of 2-tert-butylperoxyphenol (CID 91375188) is 2-tert-butylperoxyphenol.
What is the SMILES notation for 2-tert-butylperoxyphenol?
The canonical SMILES for 2-tert-butylperoxyphenol is CC(C)(C)OOc1ccccc1O.
What is the InChIKey of 2-tert-butylperoxyphenol?
The InChIKey is BNCPEVUYCLKMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(2,3)13-12-9-7-5-4-6-8(9)11/h4-7,11H,1-3H3.
What are the key properties of 2-tert-butylperoxyphenol?
2-tert-butylperoxyphenol has a molecular weight of 182.22 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxyphenol is sourced from PubChem (CID 91375188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).