2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane

C17H34O4 — CID 88767661

IUPAC2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane
SMILESCC1CCC(C)(C)C(OOC(C)(C)C)(OOC(C)(C)C)C1
InChIInChI=1S/C17H34O4/c1-13-10-11-16(8,9)17(12-13,20-18-14(2,3)4)21-19-15(5,6)7/h13H,10-12H2,1-9H3
InChIKeyNCVXHVOHIQINEW-UHFFFAOYSA-N
MW302.45 g/mol
LogP5.02
Rot. Bonds4

About 2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane

2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane (PubChem CID 88767661) has the molecular formula C17H34O4 and a molecular weight of 302.45 g/mol. Its IUPAC name is 2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane.

Molecular Properties

Compound Name2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane
PubChem CID88767661
Molecular FormulaC17H34O4
Molecular Weight302.45 g/mol
Exact Mass302.25
IUPAC Name2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane
SMILESCC1CCC(C)(C)C(OOC(C)(C)C)(OOC(C)(C)C)C1
InChIInChI=1S/C17H34O4/c1-13-10-11-16(8,9)17(12-13,20-18-14(2,3)4)21-19-15(5,6)7/h13H,10-12H2,1-9H3
InChIKeyNCVXHVOHIQINEW-UHFFFAOYSA-N
XLogP5.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane?
The IUPAC name of 2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane (CID 88767661) is 2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane.
What is the SMILES notation for 2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane?
The canonical SMILES for 2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane is CC1CCC(C)(C)C(OOC(C)(C)C)(OOC(C)(C)C)C1.
What is the InChIKey of 2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane?
The InChIKey is NCVXHVOHIQINEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4/c1-13-10-11-16(8,9)17(12-13,20-18-14(2,3)4)21-19-15(5,6)7/h13H,10-12H2,1-9H3.
What are the key properties of 2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane?
2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane has a molecular weight of 302.45 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane is sourced from PubChem (CID 88767661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).