1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione

C14H23NO6 — CID 57209303

IUPAC1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione
SMILESCCC(C)(C)OOC(CN1C(=O)C=C(C)C1=O)(OC)OC
InChIInChI=1S/C14H23NO6/c1-7-13(3,4)20-21-14(18-5,19-6)9-15-11(16)8-10(2)12(15)17/h8H,7,9H2,1-6H3
InChIKeyOXZZOWQDWVQGMZ-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.38
Rot. Bonds8

About 1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione

1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione (PubChem CID 57209303) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione
PubChem CID57209303
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione
SMILESCCC(C)(C)OOC(CN1C(=O)C=C(C)C1=O)(OC)OC
InChIInChI=1S/C14H23NO6/c1-7-13(3,4)20-21-14(18-5,19-6)9-15-11(16)8-10(2)12(15)17/h8H,7,9H2,1-6H3
InChIKeyOXZZOWQDWVQGMZ-UHFFFAOYSA-N
XLogP1.38
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.38
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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Related Compounds

1-(2-Tert-butylperoxy-2-methoxyethyl)-3-methylpyrrole-2,5-dione
CID 53872352
2-Methylbutan-2-yloxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl carbonate
CID 54025336
1-[2,2-Bis(tert-butylperoxy)ethyl]-3-methylpyrrole-2,5-dione
CID 54065184
2-Methylbutan-2-yloxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethyl carbonate
CID 54215487
2-(2,5-Dioxopyrrol-1-yl)ethyl 2-methylbutan-2-yloxy carbonate
CID 54268181
1-(2-Tert-butylperoxy-2-methoxyethyl)-3,4-dimethylpyrrole-2,5-dione
CID 54423717
1-[3-Methoxy-3-(2-methylbutan-2-ylperoxy)propyl]-3-methylpyrrole-2,5-dione
CID 56980024
1-(2-Tert-butylperoxy-2,2-dimethoxyethyl)-3-methylpyrrole-2,5-dione
CID 56998201
1-(1-Tert-butylperoxy-1-methoxypropan-2-yl)-3-methylpyrrole-2,5-dione
CID 57024945
1-(3-Tert-butylperoxy-3-methoxybutyl)-3-methylpyrrole-2,5-dione
CID 57043590
1-(3-Tert-butylperoxy-3,3-dimethoxypropyl)pyrrole-2,5-dione
CID 57103051
1-[2-Methoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione
CID 57146996

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione (CID 57209303) is 1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione is CCC(C)(C)OOC(CN1C(=O)C=C(C)C1=O)(OC)OC.
What is the InChIKey of 1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione?
The InChIKey is OXZZOWQDWVQGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-7-13(3,4)20-21-14(18-5,19-6)9-15-11(16)8-10(2)12(15)17/h8H,7,9H2,1-6H3.
What are the key properties of 1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione?
1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione has a molecular weight of 301.34 g/mol, XLogP of 1.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethoxy-2-(2-methylbutan-2-ylperoxy)ethyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 57209303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).