2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate

C7H11ClO4 — CID 139785332

IUPAC2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate
SMILESCCC(C)(C)OOC(=O)C(=O)Cl
InChIInChI=1S/C7H11ClO4/c1-4-7(2,3)12-11-6(10)5(8)9/h4H2,1-3H3
InChIKeyFSIDFDSHLDUORT-UHFFFAOYSA-N
MW194.61 g/mol
LogP1.42
Rot. Bonds4

About 2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate

2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate (PubChem CID 139785332) has the molecular formula C7H11ClO4 and a molecular weight of 194.61 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate
PubChem CID139785332
Molecular FormulaC7H11ClO4
Molecular Weight194.61 g/mol
Exact Mass194.03
IUPAC Name2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate
SMILESCCC(C)(C)OOC(=O)C(=O)Cl
InChIInChI=1S/C7H11ClO4/c1-4-7(2,3)12-11-6(10)5(8)9/h4H2,1-3H3
InChIKeyFSIDFDSHLDUORT-UHFFFAOYSA-N
XLogP1.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate?
The IUPAC name of 2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate (CID 139785332) is 2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate.
What is the SMILES notation for 2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate?
The canonical SMILES for 2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate is CCC(C)(C)OOC(=O)C(=O)Cl.
What is the InChIKey of 2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate?
The InChIKey is FSIDFDSHLDUORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO4/c1-4-7(2,3)12-11-6(10)5(8)9/h4H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate?
2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate has a molecular weight of 194.61 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate is sourced from PubChem (CID 139785332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).