1,1-bis(tert-butylperoxy)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane

C30H60O8 — CID 174806808

IUPAC1,1-bis(tert-butylperoxy)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane
SMILESCC(C)(C)OOC1(C)CCC(C)(OOC(C)(C)C)CC1.CC(C)(C)OOC1(OOC(C)(C)C)CCCCC1
InChIInChI=1S/C16H32O4.C14H28O4/c1-13(2,3)17-19-15(7)9-11-16(8,12-10-15)20-18-14(4,5)6;1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h9-12H2,1-8H3;7-11H2,1-6H3
InChIKeyUIQJSOPLXJBGNJ-UHFFFAOYSA-N
MW548.80 g/mol
LogP8.71
Rot. Bonds8

About 1,1-bis(tert-butylperoxy)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane

1,1-bis(tert-butylperoxy)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane (PubChem CID 174806808) has the molecular formula C30H60O8 and a molecular weight of 548.80 g/mol. Its IUPAC name is 1,1-bis(tert-butylperoxy)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane.

Molecular Properties

Compound Name1,1-bis(tert-butylperoxy)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane
PubChem CID174806808
Molecular FormulaC30H60O8
Molecular Weight548.80 g/mol
Exact Mass548.43
IUPAC Name1,1-bis(tert-butylperoxy)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane
SMILESCC(C)(C)OOC1(C)CCC(C)(OOC(C)(C)C)CC1.CC(C)(C)OOC1(OOC(C)(C)C)CCCCC1
InChIInChI=1S/C16H32O4.C14H28O4/c1-13(2,3)17-19-15(7)9-11-16(8,12-10-15)20-18-14(4,5)6;1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h9-12H2,1-8H3;7-11H2,1-6H3
InChIKeyUIQJSOPLXJBGNJ-UHFFFAOYSA-N
XLogP8.71
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.80
LogP ≤ 58.71
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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Related Compounds

1,4-Bis(tert-butylperoxy)-1,4-dimethylcyclohexane
CID 19906449
1,1-Bis(tert-butylperoxy)-4,4-bis(2-methylpentan-2-ylperoxy)cyclohexane
CID 161076761
1,4-Bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne
CID 174806781

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(tert-butylperoxy)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane?
The IUPAC name of 1,1-bis(tert-butylperoxy)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane (CID 174806808) is 1,1-bis(tert-butylperoxy)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane.
What is the SMILES notation for 1,1-bis(tert-butylperoxy)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane?
The canonical SMILES for 1,1-bis(tert-butylperoxy)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane is CC(C)(C)OOC1(C)CCC(C)(OOC(C)(C)C)CC1.CC(C)(C)OOC1(OOC(C)(C)C)CCCCC1.
What is the InChIKey of 1,1-bis(tert-butylperoxy)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane?
The InChIKey is UIQJSOPLXJBGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4.C14H28O4/c1-13(2,3)17-19-15(7)9-11-16(8,12-10-15)20-18-14(4,5)6;1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h9-12H2,1-8H3;7-11H2,1-6H3.
What are the key properties of 1,1-bis(tert-butylperoxy)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane?
1,1-bis(tert-butylperoxy)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane has a molecular weight of 548.80 g/mol, XLogP of 8.71, 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)cyclohexane;1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane is sourced from PubChem (CID 174806808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).