2,2-dichloropropaneperoxoic acid

C3H4Cl2O3 — CID 141378080

IUPAC2,2-dichloropropaneperoxoic acid
SMILESCC(Cl)(Cl)C(=O)OO
InChIInChI=1S/C3H4Cl2O3/c1-3(4,5)2(6)8-7/h7H,1H3
InChIKeyYDPXTBGCHGPLLF-UHFFFAOYSA-N
MW158.97 g/mol
LogP1.20
Rot. Bonds1

About 2,2-dichloropropaneperoxoic acid

2,2-dichloropropaneperoxoic acid (PubChem CID 141378080) has the molecular formula C3H4Cl2O3 and a molecular weight of 158.97 g/mol. Its IUPAC name is 2,2-dichloropropaneperoxoic acid.

Molecular Properties

Compound Name2,2-dichloropropaneperoxoic acid
PubChem CID141378080
Molecular FormulaC3H4Cl2O3
Molecular Weight158.97 g/mol
Exact Mass157.95
IUPAC Name2,2-dichloropropaneperoxoic acid
SMILESCC(Cl)(Cl)C(=O)OO
InChIInChI=1S/C3H4Cl2O3/c1-3(4,5)2(6)8-7/h7H,1H3
InChIKeyYDPXTBGCHGPLLF-UHFFFAOYSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.97
LogP ≤ 51.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloropropaneperoxoic acid?
The IUPAC name of 2,2-dichloropropaneperoxoic acid (CID 141378080) is 2,2-dichloropropaneperoxoic acid.
What is the SMILES notation for 2,2-dichloropropaneperoxoic acid?
The canonical SMILES for 2,2-dichloropropaneperoxoic acid is CC(Cl)(Cl)C(=O)OO.
What is the InChIKey of 2,2-dichloropropaneperoxoic acid?
The InChIKey is YDPXTBGCHGPLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl2O3/c1-3(4,5)2(6)8-7/h7H,1H3.
What are the key properties of 2,2-dichloropropaneperoxoic acid?
2,2-dichloropropaneperoxoic acid has a molecular weight of 158.97 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloropropaneperoxoic acid is sourced from PubChem (CID 141378080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).