2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate

C38H58O8 — CID 58500719

About 2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate

2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate (PubChem CID 58500719) has the molecular formula C38H58O8 and a molecular weight of 642.87 g/mol. Its IUPAC name is 2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate
• PubChem CID: 58500719
• Molecular Formula: C38H58O8
• Molecular Weight: 642.87 g/mol
• Exact Mass: 642.41
• IUPAC Name: 2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate
• SMILES: CCc1cc(CCC(=O)OCCOCCCOCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)C)c1O
• InChI: InChI=1S/C38H58O8/c1-10-29-22-27(23-30(26(2)3)35(29)41)12-14-33(39)45-20-18-43-16-11-17-44-19-21-46-34(40)15-13-28-24-31(37(4,5)6)36(42)32(25-28)38(7,8)9/h22-26,41-42H,10-21H2,1-9H3
• InChIKey: FXQCJLOACZPCJO-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.87
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate?

The IUPAC name of 2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate (CID 58500719) is 2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate.

What is the SMILES notation for 2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate?

The canonical SMILES for 2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate is CCc1cc(CCC(=O)OCCOCCCOCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)C)c1O.

What is the InChIKey of 2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate?

The InChIKey is FXQCJLOACZPCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O8/c1-10-29-22-27(23-30(26(2)3)35(29)41)12-14-33(39)45-20-18-43-16-11-17-44-19-21-46-34(40)15-13-28-24-31(37(4,5)6)36(42)32(25-28)38(7,8)9/h22-26,41-42H,10-21H2,1-9H3.

What are the key properties of 2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate?

2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate has a molecular weight of 642.87 g/mol, XLogP of 7.45, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-ethyl-4-hydroxy-5-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 58500719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).