propanoyl 2-chloro-2-methylpropaneperoxoate

C7H11ClO4 — CID 20558299

IUPACpropanoyl 2-chloro-2-methylpropaneperoxoate
SMILESCCC(=O)OOC(=O)C(C)(C)Cl
InChIInChI=1S/C7H11ClO4/c1-4-5(9)11-12-6(10)7(2,3)8/h4H2,1-3H3
InChIKeyLKOGDECMFRVNST-UHFFFAOYSA-N
MW194.61 g/mol
LogP1.42
Rot. Bonds2

About propanoyl 2-chloro-2-methylpropaneperoxoate

propanoyl 2-chloro-2-methylpropaneperoxoate (PubChem CID 20558299) has the molecular formula C7H11ClO4 and a molecular weight of 194.61 g/mol. Its IUPAC name is propanoyl 2-chloro-2-methylpropaneperoxoate.

Molecular Properties

Compound Namepropanoyl 2-chloro-2-methylpropaneperoxoate
PubChem CID20558299
Molecular FormulaC7H11ClO4
Molecular Weight194.61 g/mol
Exact Mass194.03
IUPAC Namepropanoyl 2-chloro-2-methylpropaneperoxoate
SMILESCCC(=O)OOC(=O)C(C)(C)Cl
InChIInChI=1S/C7H11ClO4/c1-4-5(9)11-12-6(10)7(2,3)8/h4H2,1-3H3
InChIKeyLKOGDECMFRVNST-UHFFFAOYSA-N
XLogP1.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 propanoyl 2-chloro-2-methylpropaneperoxoate?
The IUPAC name of propanoyl 2-chloro-2-methylpropaneperoxoate (CID 20558299) is propanoyl 2-chloro-2-methylpropaneperoxoate.
What is the SMILES notation for propanoyl 2-chloro-2-methylpropaneperoxoate?
The canonical SMILES for propanoyl 2-chloro-2-methylpropaneperoxoate is CCC(=O)OOC(=O)C(C)(C)Cl.
What is the InChIKey of propanoyl 2-chloro-2-methylpropaneperoxoate?
The InChIKey is LKOGDECMFRVNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO4/c1-4-5(9)11-12-6(10)7(2,3)8/h4H2,1-3H3.
What are the key properties of propanoyl 2-chloro-2-methylpropaneperoxoate?
propanoyl 2-chloro-2-methylpropaneperoxoate has a molecular weight of 194.61 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 2-chloro-2-methylpropaneperoxoate is sourced from PubChem (CID 20558299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).