1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione

C13H21NO6 — CID 56998201

IUPAC1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione
SMILESCOC(CN1C(=O)C=C(C)C1=O)(OC)OOC(C)(C)C
InChIInChI=1S/C13H21NO6/c1-9-7-10(15)14(11(9)16)8-13(17-5,18-6)20-19-12(2,3)4/h7H,8H2,1-6H3
InChIKeyCLXSHJZLOYRCKY-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.99
Rot. Bonds6

About 1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione

1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione (PubChem CID 56998201) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione
PubChem CID56998201
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione
SMILESCOC(CN1C(=O)C=C(C)C1=O)(OC)OOC(C)(C)C
InChIInChI=1S/C13H21NO6/c1-9-7-10(15)14(11(9)16)8-13(17-5,18-6)20-19-12(2,3)4/h7H,8H2,1-6H3
InChIKeyCLXSHJZLOYRCKY-UHFFFAOYSA-N
XLogP0.99
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione (CID 56998201) is 1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione is COC(CN1C(=O)C=C(C)C1=O)(OC)OOC(C)(C)C.
What is the InChIKey of 1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione?
The InChIKey is CLXSHJZLOYRCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-9-7-10(15)14(11(9)16)8-13(17-5,18-6)20-19-12(2,3)4/h7H,8H2,1-6H3.
What are the key properties of 1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione?
1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione has a molecular weight of 287.31 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 56998201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).