1-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione

C15H25NO6 — CID 54065184

IUPAC1-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CC(OOC(C)(C)C)OOC(C)(C)C)C1=O
InChIInChI=1S/C15H25NO6/c1-10-8-11(17)16(13(10)18)9-12(19-21-14(2,3)4)20-22-15(5,6)7/h8,12H,9H2,1-7H3
InChIKeyMCKZDRCFMLGIDE-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.12
Rot. Bonds6

About 1-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione

1-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione (PubChem CID 54065184) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione
PubChem CID54065184
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name1-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CC(OOC(C)(C)C)OOC(C)(C)C)C1=O
InChIInChI=1S/C15H25NO6/c1-10-8-11(17)16(13(10)18)9-12(19-21-14(2,3)4)20-22-15(5,6)7/h8,12H,9H2,1-7H3
InChIKeyMCKZDRCFMLGIDE-UHFFFAOYSA-N
XLogP2.12
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.12
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-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione (CID 54065184) is 1-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(CC(OOC(C)(C)C)OOC(C)(C)C)C1=O.
What is the InChIKey of 1-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione?
The InChIKey is MCKZDRCFMLGIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-10-8-11(17)16(13(10)18)9-12(19-21-14(2,3)4)20-22-15(5,6)7/h8,12H,9H2,1-7H3.
What are the key properties of 1-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione?
1-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione has a molecular weight of 315.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 54065184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).