2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane

C24H50O4 — CID 88845871

IUPAC2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane
SMILESCC(C)(C)OOC(C)(C)C.CCC(C)(CC(C)(C1OO1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O2.C8H18O2/c1-10-15(8,13(2,3)4)11-16(9,12-17-18-12)14(5,6)7;1-7(2,3)9-10-8(4,5)6/h12H,10-11H2,1-9H3;1-6H3
InChIKeyDSBCDPPFEXHKJN-UHFFFAOYSA-N
MW402.66 g/mol
LogP7.71
Rot. Bonds5

About 2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane

2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane (PubChem CID 88845871) has the molecular formula C24H50O4 and a molecular weight of 402.66 g/mol. Its IUPAC name is 2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane.

Molecular Properties

Compound Name2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane
PubChem CID88845871
Molecular FormulaC24H50O4
Molecular Weight402.66 g/mol
Exact Mass402.37
IUPAC Name2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane
SMILESCC(C)(C)OOC(C)(C)C.CCC(C)(CC(C)(C1OO1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O2.C8H18O2/c1-10-15(8,13(2,3)4)11-16(9,12-17-18-12)14(5,6)7;1-7(2,3)9-10-8(4,5)6/h12H,10-11H2,1-9H3;1-6H3
InChIKeyDSBCDPPFEXHKJN-UHFFFAOYSA-N
XLogP7.71
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane?
The IUPAC name of 2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane (CID 88845871) is 2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane.
What is the SMILES notation for 2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane?
The canonical SMILES for 2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane is CC(C)(C)OOC(C)(C)C.CCC(C)(CC(C)(C1OO1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane?
The InChIKey is DSBCDPPFEXHKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C8H18O2/c1-10-15(8,13(2,3)4)11-16(9,12-17-18-12)14(5,6)7;1-7(2,3)9-10-8(4,5)6/h12H,10-11H2,1-9H3;1-6H3.
What are the key properties of 2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane?
2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane has a molecular weight of 402.66 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-2-methylpropane;3-(5-ethyl-2,2,3,5,6,6-hexamethylheptan-3-yl)dioxirane is sourced from PubChem (CID 88845871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).