1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne

C32H60O8 — CID 174806781

IUPAC1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne
SMILESCC(C)(C)OOC1(C)C#CC(C)(OOC(C)(C)C)CC1.CC(C)(C)OOC1(C)CCC(C)(OOC(C)(C)C)CC1
InChIInChI=1S/C16H32O4.C16H28O4/c2*1-13(2,3)17-19-15(7)9-11-16(8,12-10-15)20-18-14(4,5)6/h9-12H2,1-8H3;9,11H2,1-8H3
InChIKeyBDPCCCLWZIEHHP-UHFFFAOYSA-N
MW572.82 g/mol
LogP8.37
Rot. Bonds8

About 1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne

1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne (PubChem CID 174806781) has the molecular formula C32H60O8 and a molecular weight of 572.82 g/mol. Its IUPAC name is 1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne.

Molecular Properties

Compound Name1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne
PubChem CID174806781
Molecular FormulaC32H60O8
Molecular Weight572.82 g/mol
Exact Mass572.43
IUPAC Name1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne
SMILESCC(C)(C)OOC1(C)C#CC(C)(OOC(C)(C)C)CC1.CC(C)(C)OOC1(C)CCC(C)(OOC(C)(C)C)CC1
InChIInChI=1S/C16H32O4.C16H28O4/c2*1-13(2,3)17-19-15(7)9-11-16(8,12-10-15)20-18-14(4,5)6/h9-12H2,1-8H3;9,11H2,1-8H3
InChIKeyBDPCCCLWZIEHHP-UHFFFAOYSA-N
XLogP8.37
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.82
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-[(2-methylpropan-2-yl)oxy]cyclopropane
CID 59446338
1,1-bis(tert-butylperoxy)cyclododecane
CID 14949973
1-tert-butylperoxy-1-methoxycyclohexane
CID 14573035
2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane
CID 172803464
2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane
CID 88767661
2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one
CID 175398409
1,1-ditert-butyl-4-tert-butylperoxycyclohexane
CID 151316353
1,1-bis[(2-methylpropan-2-yl)oxyperoxy]cyclododecane
CID 157323257
3,3-bis(tert-butylperoxy)cyclohexene
CID 141189915
1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane
CID 101294612
2-tert-butylperoxy-2-methylpropane;hydron
CID 174785331
tert-butylperoxysilane
CID 123650239

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne?
The IUPAC name of 1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne (CID 174806781) is 1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne.
What is the SMILES notation for 1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne?
The canonical SMILES for 1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne is CC(C)(C)OOC1(C)C#CC(C)(OOC(C)(C)C)CC1.CC(C)(C)OOC1(C)CCC(C)(OOC(C)(C)C)CC1.
What is the InChIKey of 1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne?
The InChIKey is BDPCCCLWZIEHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4.C16H28O4/c2*1-13(2,3)17-19-15(7)9-11-16(8,12-10-15)20-18-14(4,5)6/h9-12H2,1-8H3;9,11H2,1-8H3.
What are the key properties of 1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne?
1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne has a molecular weight of 572.82 g/mol, XLogP of 8.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(tert-butylperoxy)-1,4-dimethylcyclohexane;3,6-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne is sourced from PubChem (CID 174806781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).