2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid

C51H84O6 — CID 54533720

About 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid

2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid (PubChem CID 54533720) has the molecular formula C51H84O6 and a molecular weight of 793.23 g/mol. Its IUPAC name is 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid
• PubChem CID: 54533720
• Molecular Formula: C51H84O6
• Molecular Weight: 793.23 g/mol
• Exact Mass: 792.63
• IUPAC Name: 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
• InChI: InChI=1S/C51H84O6/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-57-46(56)51(45(54)55,35-37-31-39(47(2,3)4)43(52)40(32-37)48(5,6)7)36-38-33-41(49(8,9)10)44(53)42(34-38)50(11,12)13/h31-34,52-53H,14-30,35-36H2,1-13H3,(H,54,55)
• InChIKey: YYINBEGGUBVDBJ-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.23
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid?

The IUPAC name of 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid (CID 54533720) is 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid.

What is the SMILES notation for 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid?

The canonical SMILES for 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid is CCCCCCCCCCCCCCCCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.

What is the InChIKey of 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid?

The InChIKey is YYINBEGGUBVDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H84O6/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-57-46(56)51(45(54)55,35-37-31-39(47(2,3)4)43(52)40(32-37)48(5,6)7)36-38-33-41(49(8,9)10)44(53)42(34-38)50(11,12)13/h31-34,52-53H,14-30,35-36H2,1-13H3,(H,54,55).

What are the key properties of 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid?

2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid has a molecular weight of 793.23 g/mol, XLogP of 13.95, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid is sourced from PubChem (CID 54533720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).