1,4-bis(tert-butylperoxy)-1-propylcyclohexane

C17H34O4 — CID 87901763

IUPAC1,4-bis(tert-butylperoxy)-1-propylcyclohexane
SMILESCCCC1(OOC(C)(C)C)CCC(OOC(C)(C)C)CC1
InChIInChI=1S/C17H34O4/c1-8-11-17(21-20-16(5,6)7)12-9-14(10-13-17)18-19-15(2,3)4/h14H,8-13H2,1-7H3
InChIKeyPXHJFLFUWAXIBR-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.96
Rot. Bonds6

About 1,4-bis(tert-butylperoxy)-1-propylcyclohexane

1,4-bis(tert-butylperoxy)-1-propylcyclohexane (PubChem CID 87901763) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1,4-bis(tert-butylperoxy)-1-propylcyclohexane.

Molecular Properties

Compound Name1,4-bis(tert-butylperoxy)-1-propylcyclohexane
PubChem CID87901763
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Name1,4-bis(tert-butylperoxy)-1-propylcyclohexane
SMILESCCCC1(OOC(C)(C)C)CCC(OOC(C)(C)C)CC1
InChIInChI=1S/C17H34O4/c1-8-11-17(21-20-16(5,6)7)12-9-14(10-13-17)18-19-15(2,3)4/h14H,8-13H2,1-7H3
InChIKeyPXHJFLFUWAXIBR-UHFFFAOYSA-N
XLogP4.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,4-bis(tert-butylperoxy)-1-propylcyclohexane?
The IUPAC name of 1,4-bis(tert-butylperoxy)-1-propylcyclohexane (CID 87901763) is 1,4-bis(tert-butylperoxy)-1-propylcyclohexane.
What is the SMILES notation for 1,4-bis(tert-butylperoxy)-1-propylcyclohexane?
The canonical SMILES for 1,4-bis(tert-butylperoxy)-1-propylcyclohexane is CCCC1(OOC(C)(C)C)CCC(OOC(C)(C)C)CC1.
What is the InChIKey of 1,4-bis(tert-butylperoxy)-1-propylcyclohexane?
The InChIKey is PXHJFLFUWAXIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4/c1-8-11-17(21-20-16(5,6)7)12-9-14(10-13-17)18-19-15(2,3)4/h14H,8-13H2,1-7H3.
What are the key properties of 1,4-bis(tert-butylperoxy)-1-propylcyclohexane?
1,4-bis(tert-butylperoxy)-1-propylcyclohexane has a molecular weight of 302.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(tert-butylperoxy)-1-propylcyclohexane is sourced from PubChem (CID 87901763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).