tert-butyl 3-carbonochloridoyloxypropaneperoxoate

C8H13ClO5 — CID 20559661

IUPACtert-butyl 3-carbonochloridoyloxypropaneperoxoate
SMILESCC(C)(C)OOC(=O)CCOC(=O)Cl
InChIInChI=1S/C8H13ClO5/c1-8(2,3)14-13-6(10)4-5-12-7(9)11/h4-5H2,1-3H3
InChIKeyIYCFUFRXCCCTSX-UHFFFAOYSA-N
MW224.64 g/mol
LogP2.03
Rot. Bonds4

About tert-butyl 3-carbonochloridoyloxypropaneperoxoate

tert-butyl 3-carbonochloridoyloxypropaneperoxoate (PubChem CID 20559661) has the molecular formula C8H13ClO5 and a molecular weight of 224.64 g/mol. Its IUPAC name is tert-butyl 3-carbonochloridoyloxypropaneperoxoate.

Molecular Properties

Compound Nametert-butyl 3-carbonochloridoyloxypropaneperoxoate
PubChem CID20559661
Molecular FormulaC8H13ClO5
Molecular Weight224.64 g/mol
Exact Mass224.05
IUPAC Nametert-butyl 3-carbonochloridoyloxypropaneperoxoate
SMILESCC(C)(C)OOC(=O)CCOC(=O)Cl
InChIInChI=1S/C8H13ClO5/c1-8(2,3)14-13-6(10)4-5-12-7(9)11/h4-5H2,1-3H3
InChIKeyIYCFUFRXCCCTSX-UHFFFAOYSA-N
XLogP2.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-carbonochloridoyloxypropaneperoxoate 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 tert-butyl 3-carbonochloridoyloxypropaneperoxoate?
The IUPAC name of tert-butyl 3-carbonochloridoyloxypropaneperoxoate (CID 20559661) is tert-butyl 3-carbonochloridoyloxypropaneperoxoate.
What is the SMILES notation for tert-butyl 3-carbonochloridoyloxypropaneperoxoate?
The canonical SMILES for tert-butyl 3-carbonochloridoyloxypropaneperoxoate is CC(C)(C)OOC(=O)CCOC(=O)Cl.
What is the InChIKey of tert-butyl 3-carbonochloridoyloxypropaneperoxoate?
The InChIKey is IYCFUFRXCCCTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO5/c1-8(2,3)14-13-6(10)4-5-12-7(9)11/h4-5H2,1-3H3.
What are the key properties of tert-butyl 3-carbonochloridoyloxypropaneperoxoate?
tert-butyl 3-carbonochloridoyloxypropaneperoxoate has a molecular weight of 224.64 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbonochloridoyloxypropaneperoxoate is sourced from PubChem (CID 20559661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).