1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane

C28H54O2 — CID 141008223

IUPAC1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane
SMILESCC(C)(C)C1(C(C)(C)C)CCC(OOC2CCC(C(C)(C)C)(C(C)(C)C)CC2)CC1
InChIInChI=1S/C28H54O2/c1-23(2,3)27(24(4,5)6)17-13-21(14-18-27)29-30-22-15-19-28(20-16-22,25(7,8)9)26(10,11)12/h21-22H,13-20H2,1-12H3
InChIKeyVXTYNAYYDYWUSP-UHFFFAOYSA-N
MW422.74 g/mol
LogP8.98
Rot. Bonds3

About 1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane

1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane (PubChem CID 141008223) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is 1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane.

Molecular Properties

Compound Name1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane
PubChem CID141008223
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Name1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane
SMILESCC(C)(C)C1(C(C)(C)C)CCC(OOC2CCC(C(C)(C)C)(C(C)(C)C)CC2)CC1
InChIInChI=1S/C28H54O2/c1-23(2,3)27(24(4,5)6)17-13-21(14-18-27)29-30-22-15-19-28(20-16-22,25(7,8)9)26(10,11)12/h21-22H,13-20H2,1-12H3
InChIKeyVXTYNAYYDYWUSP-UHFFFAOYSA-N
XLogP8.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 58.98
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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Frequently Asked Questions

What is the IUPAC name of 1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane?
The IUPAC name of 1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane (CID 141008223) is 1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane.
What is the SMILES notation for 1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane?
The canonical SMILES for 1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane is CC(C)(C)C1(C(C)(C)C)CCC(OOC2CCC(C(C)(C)C)(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane?
The InChIKey is VXTYNAYYDYWUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O2/c1-23(2,3)27(24(4,5)6)17-13-21(14-18-27)29-30-22-15-19-28(20-16-22,25(7,8)9)26(10,11)12/h21-22H,13-20H2,1-12H3.
What are the key properties of 1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane?
1,1-ditert-butyl-4-(4,4-ditert-butylcyclohexyl)peroxycyclohexane has a molecular weight of 422.74 g/mol, XLogP of 8.98, 3 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-(4,4-ditert-butylcyclohexyl)peroxycyclohexane is sourced from PubChem (CID 141008223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).