1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane

C17H36O4 — CID 22735014

IUPAC1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane
SMILESCC(C)CC(C)(C)CC(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C17H36O4/c1-13(2)11-17(9,10)12-14(18-20-15(3,4)5)19-21-16(6,7)8/h13-14H,11-12H2,1-10H3
InChIKeyKIDLQRSWTHZIAF-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.27
Rot. Bonds8

About 1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane

1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane (PubChem CID 22735014) has the molecular formula C17H36O4 and a molecular weight of 304.47 g/mol. Its IUPAC name is 1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane.

Molecular Properties

Compound Name1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane
PubChem CID22735014
Molecular FormulaC17H36O4
Molecular Weight304.47 g/mol
Exact Mass304.26
IUPAC Name1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane
SMILESCC(C)CC(C)(C)CC(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C17H36O4/c1-13(2)11-17(9,10)12-14(18-20-15(3,4)5)19-21-16(6,7)8/h13-14H,11-12H2,1-10H3
InChIKeyKIDLQRSWTHZIAF-UHFFFAOYSA-N
XLogP5.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.27
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)-3,3,5-trimethylhexane?
The IUPAC name of 1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane (CID 22735014) is 1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane.
What is the SMILES notation for 1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane?
The canonical SMILES for 1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane is CC(C)CC(C)(C)CC(OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane?
The InChIKey is KIDLQRSWTHZIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O4/c1-13(2)11-17(9,10)12-14(18-20-15(3,4)5)19-21-16(6,7)8/h13-14H,11-12H2,1-10H3.
What are the key properties of 1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane?
1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane has a molecular weight of 304.47 g/mol, XLogP of 5.27, 8 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)-3,3,5-trimethylhexane is sourced from PubChem (CID 22735014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).