2-tert-butylbenzene-1,3-dicarboperoxoic acid

C12H14O6 — CID 23043490

IUPAC2-tert-butylbenzene-1,3-dicarboperoxoic acid
SMILESCC(C)(C)c1c(C(=O)OO)cccc1C(=O)OO
InChIInChI=1S/C12H14O6/c1-12(2,3)9-7(10(13)17-15)5-4-6-8(9)11(14)18-16/h4-6,15-16H,1-3H3
InChIKeyDKDXLROXOQXMDZ-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.24
Rot. Bonds2

About 2-tert-butylbenzene-1,3-dicarboperoxoic acid

2-tert-butylbenzene-1,3-dicarboperoxoic acid (PubChem CID 23043490) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-tert-butylbenzene-1,3-dicarboperoxoic acid.

Molecular Properties

Compound Name2-tert-butylbenzene-1,3-dicarboperoxoic acid
PubChem CID23043490
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name2-tert-butylbenzene-1,3-dicarboperoxoic acid
SMILESCC(C)(C)c1c(C(=O)OO)cccc1C(=O)OO
InChIInChI=1S/C12H14O6/c1-12(2,3)9-7(10(13)17-15)5-4-6-8(9)11(14)18-16/h4-6,15-16H,1-3H3
InChIKeyDKDXLROXOQXMDZ-UHFFFAOYSA-N
XLogP2.24
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-butylbenzene-1,3-dicarboperoxoic acid?
The IUPAC name of 2-tert-butylbenzene-1,3-dicarboperoxoic acid (CID 23043490) is 2-tert-butylbenzene-1,3-dicarboperoxoic acid.
What is the SMILES notation for 2-tert-butylbenzene-1,3-dicarboperoxoic acid?
The canonical SMILES for 2-tert-butylbenzene-1,3-dicarboperoxoic acid is CC(C)(C)c1c(C(=O)OO)cccc1C(=O)OO.
What is the InChIKey of 2-tert-butylbenzene-1,3-dicarboperoxoic acid?
The InChIKey is DKDXLROXOQXMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-12(2,3)9-7(10(13)17-15)5-4-6-8(9)11(14)18-16/h4-6,15-16H,1-3H3.
What are the key properties of 2-tert-butylbenzene-1,3-dicarboperoxoic acid?
2-tert-butylbenzene-1,3-dicarboperoxoic acid has a molecular weight of 254.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbenzene-1,3-dicarboperoxoic acid is sourced from PubChem (CID 23043490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).