1,1-bis(tert-butylperoxy)butylcyclohexane

C18H36O4 — CID 154350036

IUPAC1,1-bis(tert-butylperoxy)butylcyclohexane
SMILESCCCC(OOC(C)(C)C)(OOC(C)(C)C)C1CCCCC1
InChIInChI=1S/C18H36O4/c1-8-14-18(21-19-16(2,3)4,22-20-17(5,6)7)15-12-10-9-11-13-15/h15H,8-14H2,1-7H3
InChIKeyXLGKMFXMRDGSJM-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.56
Rot. Bonds7

About 1,1-bis(tert-butylperoxy)butylcyclohexane

1,1-bis(tert-butylperoxy)butylcyclohexane (PubChem CID 154350036) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 1,1-bis(tert-butylperoxy)butylcyclohexane.

Molecular Properties

Compound Name1,1-bis(tert-butylperoxy)butylcyclohexane
PubChem CID154350036
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name1,1-bis(tert-butylperoxy)butylcyclohexane
SMILESCCCC(OOC(C)(C)C)(OOC(C)(C)C)C1CCCCC1
InChIInChI=1S/C18H36O4/c1-8-14-18(21-19-16(2,3)4,22-20-17(5,6)7)15-12-10-9-11-13-15/h15H,8-14H2,1-7H3
InChIKeyXLGKMFXMRDGSJM-UHFFFAOYSA-N
XLogP5.56
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(tert-butylperoxy)butylcyclohexane?
The IUPAC name of 1,1-bis(tert-butylperoxy)butylcyclohexane (CID 154350036) is 1,1-bis(tert-butylperoxy)butylcyclohexane.
What is the SMILES notation for 1,1-bis(tert-butylperoxy)butylcyclohexane?
The canonical SMILES for 1,1-bis(tert-butylperoxy)butylcyclohexane is CCCC(OOC(C)(C)C)(OOC(C)(C)C)C1CCCCC1.
What is the InChIKey of 1,1-bis(tert-butylperoxy)butylcyclohexane?
The InChIKey is XLGKMFXMRDGSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-8-14-18(21-19-16(2,3)4,22-20-17(5,6)7)15-12-10-9-11-13-15/h15H,8-14H2,1-7H3.
What are the key properties of 1,1-bis(tert-butylperoxy)butylcyclohexane?
1,1-bis(tert-butylperoxy)butylcyclohexane has a molecular weight of 316.48 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(tert-butylperoxy)butylcyclohexane is sourced from PubChem (CID 154350036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).