1-(3-tert-butylperoxy-3-methoxypropyl)pyrrole-2,5-dione

C12H19NO5 — CID 57301916

IUPAC1-(3-tert-butylperoxy-3-methoxypropyl)pyrrole-2,5-dione
SMILESCOC(CCN1C(=O)C=CC1=O)OOC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-17-11(16-4)7-8-13-9(14)5-6-10(13)15/h5-6,11H,7-8H2,1-4H3
InChIKeyKZOGQMFAGMEGBR-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.02
Rot. Bonds6

About 1-(3-tert-butylperoxy-3-methoxypropyl)pyrrole-2,5-dione

1-(3-tert-butylperoxy-3-methoxypropyl)pyrrole-2,5-dione (PubChem CID 57301916) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-(3-tert-butylperoxy-3-methoxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-tert-butylperoxy-3-methoxypropyl)pyrrole-2,5-dione
PubChem CID57301916
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-(3-tert-butylperoxy-3-methoxypropyl)pyrrole-2,5-dione
SMILESCOC(CCN1C(=O)C=CC1=O)OOC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-17-11(16-4)7-8-13-9(14)5-6-10(13)15/h5-6,11H,7-8H2,1-4H3
InChIKeyKZOGQMFAGMEGBR-UHFFFAOYSA-N
XLogP1.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.02
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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Related Compounds

1-(2-phosphanylethyl)pyrrole-2,5-dione
CID 170722879
1-[(3S)-3-fluoropentyl]pyrrole-2,5-dione
CID 125475529
1-(2-methoxy-2-methylpropyl)pyrrole-2,5-dione
CID 91352575
N-(2,2-dimethoxyethyl)-4-[2-[4-(2,5-dioxopyrrol-1-yl)butoxy]ethoxy]butanamide
CID 59993756
1-[6-(2,5-dioxopyrrolidin-1-yl)-3,5,5-trimethylhexyl]pyrrole-2,5-dione
CID 155445430
5-(2,5-dioxopyrrol-1-yl)-2-[3-(2,5-dioxopyrrol-1-yl)propyl]pentanoic acid
CID 22078143
1-(4-methylperoxybutyl)pyrrole-2,5-dione
CID 20805365
1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 19880482
1-(5-hydroxy-3,3-dimethylpentyl)pyrrole-2,5-dione
CID 67149618
(2R)-2-amino-4-(2,5-dioxopyrrol-1-yl)butanoic acid
CID 131866140
methane;1-[2-(2-methoxyethoxy)ethyl]pyrrole-2,5-dione
CID 158080299
2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid
CID 54422331

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylperoxy-3-methoxypropyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-tert-butylperoxy-3-methoxypropyl)pyrrole-2,5-dione (CID 57301916) is 1-(3-tert-butylperoxy-3-methoxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-tert-butylperoxy-3-methoxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-tert-butylperoxy-3-methoxypropyl)pyrrole-2,5-dione is COC(CCN1C(=O)C=CC1=O)OOC(C)(C)C.
What is the InChIKey of 1-(3-tert-butylperoxy-3-methoxypropyl)pyrrole-2,5-dione?
The InChIKey is KZOGQMFAGMEGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-12(2,3)18-17-11(16-4)7-8-13-9(14)5-6-10(13)15/h5-6,11H,7-8H2,1-4H3.
What are the key properties of 1-(3-tert-butylperoxy-3-methoxypropyl)pyrrole-2,5-dione?
1-(3-tert-butylperoxy-3-methoxypropyl)pyrrole-2,5-dione has a molecular weight of 257.29 g/mol, XLogP of 1.02, 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-methoxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 57301916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).