1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane

C26H52O8 — CID 161076761

IUPAC1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane
SMILESCCCC(C)(C)OOC1(OOC(C)(C)CCC)CCC(OOC(C)(C)C)(OOC(C)(C)C)CC1
InChIInChI=1S/C26H52O8/c1-13-15-23(9,10)29-33-26(34-30-24(11,12)16-14-2)19-17-25(18-20-26,31-27-21(3,4)5)32-28-22(6,7)8/h13-20H2,1-12H3
InChIKeyUFJNEIQEOBFJMP-UHFFFAOYSA-N
MW492.69 g/mol
LogP7.50
Rot. Bonds14

About 1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane

1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane (PubChem CID 161076761) has the molecular formula C26H52O8 and a molecular weight of 492.69 g/mol. Its IUPAC name is 1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane.

Molecular Properties

Compound Name1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane
PubChem CID161076761
Molecular FormulaC26H52O8
Molecular Weight492.69 g/mol
Exact Mass492.37
IUPAC Name1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane
SMILESCCCC(C)(C)OOC1(OOC(C)(C)CCC)CCC(OOC(C)(C)C)(OOC(C)(C)C)CC1
InChIInChI=1S/C26H52O8/c1-13-15-23(9,10)29-33-26(34-30-24(11,12)16-14-2)19-17-25(18-20-26,31-27-21(3,4)5)32-28-22(6,7)8/h13-20H2,1-12H3
InChIKeyUFJNEIQEOBFJMP-UHFFFAOYSA-N
XLogP7.50
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane?
The IUPAC name of 1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane (CID 161076761) is 1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane.
What is the SMILES notation for 1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane?
The canonical SMILES for 1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane is CCCC(C)(C)OOC1(OOC(C)(C)CCC)CCC(OOC(C)(C)C)(OOC(C)(C)C)CC1.
What is the InChIKey of 1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane?
The InChIKey is UFJNEIQEOBFJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O8/c1-13-15-23(9,10)29-33-26(34-30-24(11,12)16-14-2)19-17-25(18-20-26,31-27-21(3,4)5)32-28-22(6,7)8/h13-20H2,1-12H3.
What are the key properties of 1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane?
1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane has a molecular weight of 492.69 g/mol, XLogP of 7.50, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane is sourced from PubChem (CID 161076761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).