1,1-ditert-butyl-4-tert-butylperoxycyclohexane

C18H36O2 — CID 151316353

IUPAC1,1-ditert-butyl-4-tert-butylperoxycyclohexane
SMILESCC(C)(C)OOC1CCC(C(C)(C)C)(C(C)(C)C)CC1
InChIInChI=1S/C18H36O2/c1-15(2,3)18(16(4,5)6)12-10-14(11-13-18)19-20-17(7,8)9/h14H,10-13H2,1-9H3
InChIKeyOFMSNKFKIOVZGW-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.75
Rot. Bonds2

About 1,1-ditert-butyl-4-tert-butylperoxycyclohexane

1,1-ditert-butyl-4-tert-butylperoxycyclohexane (PubChem CID 151316353) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 1,1-ditert-butyl-4-tert-butylperoxycyclohexane.

Molecular Properties

Compound Name1,1-ditert-butyl-4-tert-butylperoxycyclohexane
PubChem CID151316353
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name1,1-ditert-butyl-4-tert-butylperoxycyclohexane
SMILESCC(C)(C)OOC1CCC(C(C)(C)C)(C(C)(C)C)CC1
InChIInChI=1S/C18H36O2/c1-15(2,3)18(16(4,5)6)12-10-14(11-13-18)19-20-17(7,8)9/h14H,10-13H2,1-9H3
InChIKeyOFMSNKFKIOVZGW-UHFFFAOYSA-N
XLogP5.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane
CID 141008223
(4,4-ditert-butylcyclohexyl)phosphane
CID 174901635
4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane
CID 172745778
tert-butylperoxycyclohexane;ethylbenzene
CID 175601662
2,3,5-tris(tert-butylperoxy)-1,1,5-trimethylcyclohexane
CID 172803464
4,4-ditert-butylthiane
CID 22953096
1,1-bis(tert-butylperoxy)-2,4-dimethylcyclohexane
CID 101294612
2-tert-butylperoxy-2-methylpropane;hydron
CID 174785331
2,2-bis(tert-butylperoxy)-1,1,4-trimethylcyclohexane
CID 88767661
1-cyclobutyloxy-1-cyclopentylperoxy-2-cyclopropyloxy-2-[(2-methylpropan-2-yl)oxy]cyclohexane
CID 141115443
1,1-bis(tert-butylperoxy)cyclododecane
CID 14949973
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-ditert-butyl-4-tert-butylperoxycyclohexane?
The IUPAC name of 1,1-ditert-butyl-4-tert-butylperoxycyclohexane (CID 151316353) is 1,1-ditert-butyl-4-tert-butylperoxycyclohexane.
What is the SMILES notation for 1,1-ditert-butyl-4-tert-butylperoxycyclohexane?
The canonical SMILES for 1,1-ditert-butyl-4-tert-butylperoxycyclohexane is CC(C)(C)OOC1CCC(C(C)(C)C)(C(C)(C)C)CC1.
What is the InChIKey of 1,1-ditert-butyl-4-tert-butylperoxycyclohexane?
The InChIKey is OFMSNKFKIOVZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-15(2,3)18(16(4,5)6)12-10-14(11-13-18)19-20-17(7,8)9/h14H,10-13H2,1-9H3.
What are the key properties of 1,1-ditert-butyl-4-tert-butylperoxycyclohexane?
1,1-ditert-butyl-4-tert-butylperoxycyclohexane has a molecular weight of 284.48 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-ditert-butyl-4-tert-butylperoxycyclohexane is sourced from PubChem (CID 151316353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).