1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane

C20H42O6 — CID 22491576

IUPAC1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane
SMILESCC(C)(C)OOCC(C)(CCC(C)(C)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C20H42O6/c1-16(2,3)22-21-15-20(12,26-24-18(7,8)9)14-13-19(10,11)25-23-17(4,5)6/h13-15H2,1-12H3
InChIKeyZGWYZROGCVTGMA-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.54
Rot. Bonds10

About 1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane

1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane (PubChem CID 22491576) has the molecular formula C20H42O6 and a molecular weight of 378.55 g/mol. Its IUPAC name is 1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane.

Molecular Properties

Compound Name1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane
PubChem CID22491576
Molecular FormulaC20H42O6
Molecular Weight378.55 g/mol
Exact Mass378.30
IUPAC Name1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane
SMILESCC(C)(C)OOCC(C)(CCC(C)(C)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C20H42O6/c1-16(2,3)22-21-15-20(12,26-24-18(7,8)9)14-13-19(10,11)25-23-17(4,5)6/h13-15H2,1-12H3
InChIKeyZGWYZROGCVTGMA-UHFFFAOYSA-N
XLogP5.54
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
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 1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane?
The IUPAC name of 1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane (CID 22491576) is 1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane.
What is the SMILES notation for 1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane?
The canonical SMILES for 1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane is CC(C)(C)OOCC(C)(CCC(C)(C)OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane?
The InChIKey is ZGWYZROGCVTGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O6/c1-16(2,3)22-21-15-20(12,26-24-18(7,8)9)14-13-19(10,11)25-23-17(4,5)6/h13-15H2,1-12H3.
What are the key properties of 1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane?
1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane has a molecular weight of 378.55 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-tris(tert-butylperoxy)-2,5-dimethylhexane is sourced from PubChem (CID 22491576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).