2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne

C20H38O4 — CID 175447049

IUPAC2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne
SMILESCC(C)CCC(C)(C#CC(C)(C)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C20H38O4/c1-16(2)12-13-20(11,24-22-18(6,7)8)15-14-19(9,10)23-21-17(3,4)5/h16H,12-13H2,1-11H3
InChIKeyZLAVEXJVPNHBSO-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.46
Rot. Bonds7

About 2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne

2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne (PubChem CID 175447049) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne.

Molecular Properties

Compound Name2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne
PubChem CID175447049
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne
SMILESCC(C)CCC(C)(C#CC(C)(C)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C20H38O4/c1-16(2)12-13-20(11,24-22-18(6,7)8)15-14-19(9,10)23-21-17(3,4)5/h16H,12-13H2,1-11H3
InChIKeyZLAVEXJVPNHBSO-UHFFFAOYSA-N
XLogP5.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.46
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne?
The IUPAC name of 2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne (CID 175447049) is 2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne.
What is the SMILES notation for 2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne?
The canonical SMILES for 2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne is CC(C)CCC(C)(C#CC(C)(C)OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne?
The InChIKey is ZLAVEXJVPNHBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-16(2)12-13-20(11,24-22-18(6,7)8)15-14-19(9,10)23-21-17(3,4)5/h16H,12-13H2,1-11H3.
What are the key properties of 2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne?
2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne has a molecular weight of 342.52 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(tert-butylperoxy)-2,5,8-trimethylnon-3-yne is sourced from PubChem (CID 175447049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).