1-(2-tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione

C13H21NO5 — CID 54423717

IUPAC1-(2-tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCOC(CN1C(=O)C(C)=C(C)C1=O)OOC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-8-9(2)12(16)14(11(8)15)7-10(17-6)18-19-13(3,4)5/h10H,7H2,1-6H3
InChIKeyWCOXLBQERUJNBT-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.41
Rot. Bonds5

About 1-(2-tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione

1-(2-tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione (PubChem CID 54423717) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-(2-tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione
PubChem CID54423717
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-(2-tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCOC(CN1C(=O)C(C)=C(C)C1=O)OOC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-8-9(2)12(16)14(11(8)15)7-10(17-6)18-19-13(3,4)5/h10H,7H2,1-6H3
InChIKeyWCOXLBQERUJNBT-UHFFFAOYSA-N
XLogP1.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-(2-tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione (CID 54423717) is 1-(2-tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2-tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-(2-tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione is COC(CN1C(=O)C(C)=C(C)C1=O)OOC(C)(C)C.
What is the InChIKey of 1-(2-tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is WCOXLBQERUJNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-8-9(2)12(16)14(11(8)15)7-10(17-6)18-19-13(3,4)5/h10H,7H2,1-6H3.
What are the key properties of 1-(2-tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione?
1-(2-tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 271.31 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 54423717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).