[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate

C42H62O8 — CID 22408787

About [5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate

[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate (PubChem CID 22408787) has the molecular formula C42H62O8 and a molecular weight of 694.95 g/mol. Its IUPAC name is [5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate.

Molecular Properties

• Compound Name: [5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate
• PubChem CID: 22408787
• Molecular Formula: C42H62O8
• Molecular Weight: 694.95 g/mol
• Exact Mass: 694.44
• IUPAC Name: [5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate
• SMILES: CC(C)(C#CC(C)(C)OOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C42H62O8/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)47-49-41(13,14)21-22-42(15,16)50-48-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,17-20H2,1-16H3
• InChIKey: LQLSQZCVJWLNBU-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.95
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate?

The IUPAC name of [5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate (CID 22408787) is [5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate.

What is the SMILES notation for [5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate?

The canonical SMILES for [5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate is CC(C)(C#CC(C)(C)OOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of [5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate?

The InChIKey is LQLSQZCVJWLNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O8/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)47-49-41(13,14)21-22-42(15,16)50-48-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,17-20H2,1-16H3.

What are the key properties of [5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate?

[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate has a molecular weight of 694.95 g/mol, XLogP of 9.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate is sourced from PubChem (CID 22408787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).