(2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate

C12H17NO6 — CID 54327702

IUPAC(2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate
SMILESCC1=CC(=O)N(CCC(=O)OOOC(C)(C)C)C1=O
InChIInChI=1S/C12H17NO6/c1-8-7-9(14)13(11(8)16)6-5-10(15)17-19-18-12(2,3)4/h7H,5-6H2,1-4H3
InChIKeySWDDRZVVQKSMLK-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.90
Rot. Bonds5

About (2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate

(2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate (PubChem CID 54327702) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate
PubChem CID54327702
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name(2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate
SMILESCC1=CC(=O)N(CCC(=O)OOOC(C)(C)C)C1=O
InChIInChI=1S/C12H17NO6/c1-8-7-9(14)13(11(8)16)6-5-10(15)17-19-18-12(2,3)4/h7H,5-6H2,1-4H3
InChIKeySWDDRZVVQKSMLK-UHFFFAOYSA-N
XLogP0.90
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate?
The IUPAC name of (2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate (CID 54327702) is (2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate?
The canonical SMILES for (2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate is CC1=CC(=O)N(CCC(=O)OOOC(C)(C)C)C1=O.
What is the InChIKey of (2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate?
The InChIKey is SWDDRZVVQKSMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-8-7-9(14)13(11(8)16)6-5-10(15)17-19-18-12(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of (2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate?
(2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate has a molecular weight of 271.27 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate is sourced from PubChem (CID 54327702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).