2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate

C48H88O7 — CID 87876925

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate (PubChem CID 87876925) has the molecular formula C48H88O7 and a molecular weight of 777.22 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate.

Molecular Properties

• Compound Name: 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate
• PubChem CID: 87876925
• Molecular Formula: C48H88O7
• Molecular Weight: 777.22 g/mol
• Exact Mass: 776.65
• IUPAC Name: 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate
• SMILES: CCCCC(CC)C(=O)OOOC(C)(C)CC.CCCCCCCCCCCCCCCCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
• InChI: InChI=1S/C35H62O3.C13H26O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33(37)38)25-28-26-30(34(2,3)4)32(36)31(27-28)35(5,6)7;1-6-9-10-11(7-2)12(14)15-17-16-13(4,5)8-3/h26-27,29,36H,8-25H2,1-7H3,(H,37,38);11H,6-10H2,1-5H3
• InChIKey: HJZKRXJIDYLZRG-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.22
LogP ≤ 5	14.68
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 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate?

The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate (CID 87876925) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate.

What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate?

The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate is CCCCC(CC)C(=O)OOOC(C)(C)CC.CCCCCCCCCCCCCCCCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.

What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate?

The InChIKey is HJZKRXJIDYLZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O3.C13H26O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33(37)38)25-28-26-30(34(2,3)4)32(36)31(27-28)35(5,6)7;1-6-9-10-11(7-2)12(14)15-17-16-13(4,5)8-3/h26-27,29,36H,8-25H2,1-7H3,(H,37,38);11H,6-10H2,1-5H3.

What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate?

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate has a molecular weight of 777.22 g/mol, XLogP of 14.68, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoic acid;2-methylbutan-2-yloxy 2-ethylhexaneperoxoate is sourced from PubChem (CID 87876925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).