6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate

C38H60O6 — CID 54265100

About 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate

6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate (PubChem CID 54265100) has the molecular formula C38H60O6 and a molecular weight of 612.89 g/mol. Its IUPAC name is 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate.

Molecular Properties

• Compound Name: 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
• PubChem CID: 54265100
• Molecular Formula: C38H60O6
• Molecular Weight: 612.89 g/mol
• Exact Mass: 612.44
• IUPAC Name: 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
• SMILES: CC(C)(C)c1cc(CCOOCCCCCCOC(=O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C38H60O6/c1-35(2,3)28-21-26(22-29(33(28)40)36(4,5)6)17-20-44-43-19-16-14-13-15-18-42-32(39)25-27-23-30(37(7,8)9)34(41)31(24-27)38(10,11)12/h21-24,40-41H,13-20,25H2,1-12H3
• InChIKey: RGEZLDDFZXASHK-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.89
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?

The IUPAC name of 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate (CID 54265100) is 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate.

What is the SMILES notation for 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?

The canonical SMILES for 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate is CC(C)(C)c1cc(CCOOCCCCCCOC(=O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.

What is the InChIKey of 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?

The InChIKey is RGEZLDDFZXASHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O6/c1-35(2,3)28-21-26(22-29(33(28)40)36(4,5)6)17-20-44-43-19-16-14-13-15-18-42-32(39)25-27-23-30(37(7,8)9)34(41)31(24-27)38(10,11)12/h21-24,40-41H,13-20,25H2,1-12H3.

What are the key properties of 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?

6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate has a molecular weight of 612.89 g/mol, XLogP of 9.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate is sourced from PubChem (CID 54265100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).