3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid

C32H49O6P — CID 175483047

About 3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid

3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid (PubChem CID 175483047) has the molecular formula C32H49O6P and a molecular weight of 560.71 g/mol. Its IUPAC name is 3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid
• PubChem CID: 175483047
• Molecular Formula: C32H49O6P
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.33
• IUPAC Name: 3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid
• SMILES: CC(C)(C)c1cc(CP(=O)(O)Oc2c(C(C)(C)C)cc(CCC(=O)O)cc2C(C)(C)C)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C32H49O6P/c1-29(2,3)22-17-21(18-23(27(22)35)30(4,5)6)19-39(36,37)38-28-24(31(7,8)9)15-20(13-14-26(33)34)16-25(28)32(10,11)12/h15-18,35H,13-14,19H2,1-12H3,(H,33,34)(H,36,37)
• InChIKey: BNNIOSYQPYROBQ-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid?

The IUPAC name of 3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid (CID 175483047) is 3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid.

What is the SMILES notation for 3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid?

The canonical SMILES for 3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid is CC(C)(C)c1cc(CP(=O)(O)Oc2c(C(C)(C)C)cc(CCC(=O)O)cc2C(C)(C)C)cc(C(C)(C)C)c1O.

What is the InChIKey of 3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid?

The InChIKey is BNNIOSYQPYROBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49O6P/c1-29(2,3)22-17-21(18-23(27(22)35)30(4,5)6)19-39(36,37)38-28-24(31(7,8)9)15-20(13-14-26(33)34)16-25(28)32(10,11)12/h15-18,35H,13-14,19H2,1-12H3,(H,33,34)(H,36,37).

What are the key properties of 3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid?

3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid has a molecular weight of 560.71 g/mol, XLogP of 8.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hydroxyphosphoryl]oxyphenyl]propanoic acid is sourced from PubChem (CID 175483047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).