2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane

C21H42O6 — CID 172803464

IUPAC2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane
SMILESCC(C)(C)OOC1CC(C)(OOC(C)(C)C)CC(C)(C)C1OOC(C)(C)C
InChIInChI=1S/C21H42O6/c1-17(2,3)24-22-15-13-21(12,27-26-19(7,8)9)14-20(10,11)16(15)23-25-18(4,5)6/h15-16H,13-14H2,1-12H3
InChIKeyREKOPNMFWMCQDF-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.54
Rot. Bonds6

About 2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane

2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane (PubChem CID 172803464) has the molecular formula C21H42O6 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane.

Molecular Properties

Compound Name2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane
PubChem CID172803464
Molecular FormulaC21H42O6
Molecular Weight390.56 g/mol
Exact Mass390.30
IUPAC Name2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane
SMILESCC(C)(C)OOC1CC(C)(OOC(C)(C)C)CC(C)(C)C1OOC(C)(C)C
InChIInChI=1S/C21H42O6/c1-17(2,3)24-22-15-13-21(12,27-26-19(7,8)9)14-20(10,11)16(15)23-25-18(4,5)6/h15-16H,13-14H2,1-12H3
InChIKeyREKOPNMFWMCQDF-UHFFFAOYSA-N
XLogP5.54
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane?
The IUPAC name of 2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane (CID 172803464) is 2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane.
What is the SMILES notation for 2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane?
The canonical SMILES for 2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane is CC(C)(C)OOC1CC(C)(OOC(C)(C)C)CC(C)(C)C1OOC(C)(C)C.
What is the InChIKey of 2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane?
The InChIKey is REKOPNMFWMCQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O6/c1-17(2,3)24-22-15-13-21(12,27-26-19(7,8)9)14-20(10,11)16(15)23-25-18(4,5)6/h15-16H,13-14H2,1-12H3.
What are the key properties of 2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane?
2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane has a molecular weight of 390.56 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane is sourced from PubChem (CID 172803464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).