3-tert-butylperoxy-2,4-dichlorobenzoic acid

C11H12Cl2O4 — CID 88604863

IUPAC3-tert-butylperoxy-2,4-dichlorobenzoic acid
SMILESCC(C)(C)OOc1c(Cl)ccc(C(=O)O)c1Cl
InChIInChI=1S/C11H12Cl2O4/c1-11(2,3)17-16-9-7(12)5-4-6(8(9)13)10(14)15/h4-5H,1-3H3,(H,14,15)
InChIKeyBTYVJDJBRSJFHJ-UHFFFAOYSA-N
MW279.12 g/mol
LogP3.80
Rot. Bonds3

About 3-tert-butylperoxy-2,4-dichlorobenzoic acid

3-tert-butylperoxy-2,4-dichlorobenzoic acid (PubChem CID 88604863) has the molecular formula C11H12Cl2O4 and a molecular weight of 279.12 g/mol. Its IUPAC name is 3-tert-butylperoxy-2,4-dichlorobenzoic acid.

Molecular Properties

Compound Name3-tert-butylperoxy-2,4-dichlorobenzoic acid
PubChem CID88604863
Molecular FormulaC11H12Cl2O4
Molecular Weight279.12 g/mol
Exact Mass278.01
IUPAC Name3-tert-butylperoxy-2,4-dichlorobenzoic acid
SMILESCC(C)(C)OOc1c(Cl)ccc(C(=O)O)c1Cl
InChIInChI=1S/C11H12Cl2O4/c1-11(2,3)17-16-9-7(12)5-4-6(8(9)13)10(14)15/h4-5H,1-3H3,(H,14,15)
InChIKeyBTYVJDJBRSJFHJ-UHFFFAOYSA-N
XLogP3.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.12
LogP ≤ 53.80
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 3-tert-butylperoxy-2,4-dichlorobenzoic acid?
The IUPAC name of 3-tert-butylperoxy-2,4-dichlorobenzoic acid (CID 88604863) is 3-tert-butylperoxy-2,4-dichlorobenzoic acid.
What is the SMILES notation for 3-tert-butylperoxy-2,4-dichlorobenzoic acid?
The canonical SMILES for 3-tert-butylperoxy-2,4-dichlorobenzoic acid is CC(C)(C)OOc1c(Cl)ccc(C(=O)O)c1Cl.
What is the InChIKey of 3-tert-butylperoxy-2,4-dichlorobenzoic acid?
The InChIKey is BTYVJDJBRSJFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O4/c1-11(2,3)17-16-9-7(12)5-4-6(8(9)13)10(14)15/h4-5H,1-3H3,(H,14,15).
What are the key properties of 3-tert-butylperoxy-2,4-dichlorobenzoic acid?
3-tert-butylperoxy-2,4-dichlorobenzoic acid has a molecular weight of 279.12 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylperoxy-2,4-dichlorobenzoic acid is sourced from PubChem (CID 88604863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).