1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane

C37H74O8 — CID 87098085

IUPAC1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
SMILESCC(C)(C)OOC1(OOC(C)(C)C)CCCCCCCCCCC1.CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1
InChIInChI=1S/C20H40O4.C17H34O4/c1-18(2,3)21-23-20(24-22-19(4,5)6)16-14-12-10-8-7-9-11-13-15-17-20;1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7/h7-17H2,1-6H3;13H,10-12H2,1-9H3
InChIKeyOPWBSXWMKHYBNN-UHFFFAOYSA-N
MW646.99 g/mol
LogP11.50
Rot. Bonds8

About 1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane

1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane (PubChem CID 87098085) has the molecular formula C37H74O8 and a molecular weight of 646.99 g/mol. Its IUPAC name is 1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane.

Molecular Properties

Compound Name1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
PubChem CID87098085
Molecular FormulaC37H74O8
Molecular Weight646.99 g/mol
Exact Mass646.54
IUPAC Name1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
SMILESCC(C)(C)OOC1(OOC(C)(C)C)CCCCCCCCCCC1.CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1
InChIInChI=1S/C20H40O4.C17H34O4/c1-18(2,3)21-23-20(24-22-19(4,5)6)16-14-12-10-8-7-9-11-13-15-17-20;1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7/h7-17H2,1-6H3;13H,10-12H2,1-9H3
InChIKeyOPWBSXWMKHYBNN-UHFFFAOYSA-N
XLogP11.50
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.99
LogP ≤ 511.50
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'}

Analyze 1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane?
The IUPAC name of 1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane (CID 87098085) is 1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane.
What is the SMILES notation for 1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane?
The canonical SMILES for 1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane is CC(C)(C)OOC1(OOC(C)(C)C)CCCCCCCCCCC1.CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1.
What is the InChIKey of 1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane?
The InChIKey is OPWBSXWMKHYBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4.C17H34O4/c1-18(2,3)21-23-20(24-22-19(4,5)6)16-14-12-10-8-7-9-11-13-15-17-20;1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7/h7-17H2,1-6H3;13H,10-12H2,1-9H3.
What are the key properties of 1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane?
1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane has a molecular weight of 646.99 g/mol, XLogP of 11.50, 8 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)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane is sourced from PubChem (CID 87098085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).