2-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C53H72O8 — CID 18186032

About 2-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

2-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 18186032) has the molecular formula C53H72O8 and a molecular weight of 837.15 g/mol. Its IUPAC name is 2-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: 2-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• PubChem CID: 18186032
• Molecular Formula: C53H72O8
• Molecular Weight: 837.15 g/mol
• Exact Mass: 836.52
• IUPAC Name: 2-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• SMILES: CCC(c1ccc(OCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1)c1ccc(OCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C53H72O8/c1-14-41(37-17-21-39(22-18-37)58-27-29-60-46(54)25-15-35-31-42(50(2,3)4)48(56)43(32-35)51(5,6)7)38-19-23-40(24-20-38)59-28-30-61-47(55)26-16-36-33-44(52(8,9)10)49(57)45(34-36)53(11,12)13/h17-24,31-34,41,56-57H,14-16,25-30H2,1-13H3
• InChIKey: KBNGKZMUKWCCNS-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.15
LogP ≤ 5	11.94
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-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The IUPAC name of 2-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 18186032) is 2-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

What is the SMILES notation for 2-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The canonical SMILES for 2-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CCC(c1ccc(OCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1)c1ccc(OCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.

What is the InChIKey of 2-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The InChIKey is KBNGKZMUKWCCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H72O8/c1-14-41(37-17-21-39(22-18-37)58-27-29-60-46(54)25-15-35-31-42(50(2,3)4)48(56)43(32-35)51(5,6)7)38-19-23-40(24-20-38)59-28-30-61-47(55)26-16-36-33-44(52(8,9)10)49(57)45(34-36)53(11,12)13/h17-24,31-34,41,56-57H,14-16,25-30H2,1-13H3.

What are the key properties of 2-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

2-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 837.15 g/mol, XLogP of 11.94, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[4-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethoxy]phenyl]propyl]phenoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 18186032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).