2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C61H100O5 — CID 123299017

About 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 123299017) has the molecular formula C61H100O5 and a molecular weight of 913.47 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• PubChem CID: 123299017
• Molecular Formula: C61H100O5
• Molecular Weight: 913.47 g/mol
• Exact Mass: 912.76
• IUPAC Name: 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• SMILES: CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C35H62O3.C26H38O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7;1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3/h27-28,37H,8-26H2,1-7H3;12-15,18,27-28H,10-11H2,1-9H3
• InChIKey: AGRKGUGFZCFEKX-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.47
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The IUPAC name of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 123299017) is 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

What is the SMILES notation for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The canonical SMILES for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The InChIKey is AGRKGUGFZCFEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O3.C26H38O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7;1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3/h27-28,37H,8-26H2,1-7H3;12-15,18,27-28H,10-11H2,1-9H3.

What are the key properties of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 913.47 g/mol, XLogP of 17.97, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 123299017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).