2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid

C11H20O7 — CID 54133830

IUPAC2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid
SMILESCC(C)(C)OOCCC(C)(C)OC(=O)C(=O)OO
InChIInChI=1S/C11H20O7/c1-10(2,3)18-15-7-6-11(4,5)16-8(12)9(13)17-14/h14H,6-7H2,1-5H3
InChIKeyNWFWJZDEXQLGIN-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.46
Rot. Bonds5

About 2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid

2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid (PubChem CID 54133830) has the molecular formula C11H20O7 and a molecular weight of 264.27 g/mol. Its IUPAC name is 2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid.

Molecular Properties

Compound Name2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid
PubChem CID54133830
Molecular FormulaC11H20O7
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid
SMILESCC(C)(C)OOCCC(C)(C)OC(=O)C(=O)OO
InChIInChI=1S/C11H20O7/c1-10(2,3)18-15-7-6-11(4,5)16-8(12)9(13)17-14/h14H,6-7H2,1-5H3
InChIKeyNWFWJZDEXQLGIN-UHFFFAOYSA-N
XLogP1.46
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid?
The IUPAC name of 2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid (CID 54133830) is 2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid.
What is the SMILES notation for 2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid?
The canonical SMILES for 2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid is CC(C)(C)OOCCC(C)(C)OC(=O)C(=O)OO.
What is the InChIKey of 2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid?
The InChIKey is NWFWJZDEXQLGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O7/c1-10(2,3)18-15-7-6-11(4,5)16-8(12)9(13)17-14/h14H,6-7H2,1-5H3.
What are the key properties of 2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid?
2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid has a molecular weight of 264.27 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylperoxy-2-methylbutan-2-yl)oxy-2-oxoethaneperoxoic acid is sourced from PubChem (CID 54133830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).