3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one

C18H27NO5 — CID 102050554

IUPAC3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)NC(=O)C2(COOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C18H27NO5/c1-12-8-9-13-14(10-12)19-15(20)18(13,24-23-17(5,6)7)11-21-22-16(2,3)4/h8-10H,11H2,1-7H3,(H,19,20)
InChIKeyYYVNWZPINCCMEG-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.64
Rot. Bonds5

About 3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one

3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one (PubChem CID 102050554) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one.

Molecular Properties

Compound Name3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one
PubChem CID102050554
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)NC(=O)C2(COOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C18H27NO5/c1-12-8-9-13-14(10-12)19-15(20)18(13,24-23-17(5,6)7)11-21-22-16(2,3)4/h8-10H,11H2,1-7H3,(H,19,20)
InChIKeyYYVNWZPINCCMEG-UHFFFAOYSA-N
XLogP3.64
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one?
The IUPAC name of 3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one (CID 102050554) is 3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one.
What is the SMILES notation for 3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one?
The canonical SMILES for 3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one is Cc1ccc2c(c1)NC(=O)C2(COOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one?
The InChIKey is YYVNWZPINCCMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-12-8-9-13-14(10-12)19-15(20)18(13,24-23-17(5,6)7)11-21-22-16(2,3)4/h8-10H,11H2,1-7H3,(H,19,20).
What are the key properties of 3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one?
3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one has a molecular weight of 337.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylperoxy-3-(tert-butylperoxymethyl)-6-methyl-1H-indol-2-one is sourced from PubChem (CID 102050554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).