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

C14H23NO5 — CID 57043590

IUPAC1-(3-tert-butylperoxy-3-methoxybutyl)-3-methylpyrrole-2,5-dione
SMILESCOC(C)(CCN1C(=O)C=C(C)C1=O)OOC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-10-9-11(16)15(12(10)17)8-7-14(5,18-6)20-19-13(2,3)4/h9H,7-8H2,1-6H3
InChIKeyOQRUAVIBMIBDSS-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.80
Rot. Bonds6

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

1-(3-tert-butylperoxy-3-methoxybutyl)-3-methylpyrrole-2,5-dione (PubChem CID 57043590) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-(3-tert-butylperoxy-3-methoxybutyl)-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-tert-butylperoxy-3-methoxybutyl)-3-methylpyrrole-2,5-dione
PubChem CID57043590
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-(3-tert-butylperoxy-3-methoxybutyl)-3-methylpyrrole-2,5-dione
SMILESCOC(C)(CCN1C(=O)C=C(C)C1=O)OOC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-10-9-11(16)15(12(10)17)8-7-14(5,18-6)20-19-13(2,3)4/h9H,7-8H2,1-6H3
InChIKeyOQRUAVIBMIBDSS-UHFFFAOYSA-N
XLogP1.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.80
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-(3-tert-butylperoxy-3-methoxybutyl)-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-(3-tert-butylperoxy-3-methoxybutyl)-3-methylpyrrole-2,5-dione (CID 57043590) is 1-(3-tert-butylperoxy-3-methoxybutyl)-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-tert-butylperoxy-3-methoxybutyl)-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-tert-butylperoxy-3-methoxybutyl)-3-methylpyrrole-2,5-dione is COC(C)(CCN1C(=O)C=C(C)C1=O)OOC(C)(C)C.
What is the InChIKey of 1-(3-tert-butylperoxy-3-methoxybutyl)-3-methylpyrrole-2,5-dione?
The InChIKey is OQRUAVIBMIBDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-10-9-11(16)15(12(10)17)8-7-14(5,18-6)20-19-13(2,3)4/h9H,7-8H2,1-6H3.
What are the key properties of 1-(3-tert-butylperoxy-3-methoxybutyl)-3-methylpyrrole-2,5-dione?
1-(3-tert-butylperoxy-3-methoxybutyl)-3-methylpyrrole-2,5-dione has a molecular weight of 285.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylperoxy-3-methoxybutyl)-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 57043590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).