2-chloro-2-methylpropaneperoxoic acid

C4H7ClO3 — CID 21313526

IUPAC2-chloro-2-methylpropaneperoxoic acid
SMILESCC(C)(Cl)C(=O)OO
InChIInChI=1S/C4H7ClO3/c1-4(2,5)3(6)8-7/h7H,1-2H3
InChIKeyJVYXODMHRFKZPM-UHFFFAOYSA-N
MW138.55 g/mol
LogP1.02
Rot. Bonds1

About 2-chloro-2-methylpropaneperoxoic acid

2-chloro-2-methylpropaneperoxoic acid (PubChem CID 21313526) has the molecular formula C4H7ClO3 and a molecular weight of 138.55 g/mol. Its IUPAC name is 2-chloro-2-methylpropaneperoxoic acid.

Molecular Properties

Compound Name2-chloro-2-methylpropaneperoxoic acid
PubChem CID21313526
Molecular FormulaC4H7ClO3
Molecular Weight138.55 g/mol
Exact Mass138.01
IUPAC Name2-chloro-2-methylpropaneperoxoic acid
SMILESCC(C)(Cl)C(=O)OO
InChIInChI=1S/C4H7ClO3/c1-4(2,5)3(6)8-7/h7H,1-2H3
InChIKeyJVYXODMHRFKZPM-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.55
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-chloro-2-methylpropaneperoxoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-methylpropaneperoxoic acid?
The IUPAC name of 2-chloro-2-methylpropaneperoxoic acid (CID 21313526) is 2-chloro-2-methylpropaneperoxoic acid.
What is the SMILES notation for 2-chloro-2-methylpropaneperoxoic acid?
The canonical SMILES for 2-chloro-2-methylpropaneperoxoic acid is CC(C)(Cl)C(=O)OO.
What is the InChIKey of 2-chloro-2-methylpropaneperoxoic acid?
The InChIKey is JVYXODMHRFKZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO3/c1-4(2,5)3(6)8-7/h7H,1-2H3.
What are the key properties of 2-chloro-2-methylpropaneperoxoic acid?
2-chloro-2-methylpropaneperoxoic acid has a molecular weight of 138.55 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methylpropaneperoxoic acid is sourced from PubChem (CID 21313526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).