3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid

C32H53NO5 — CID 175327402

About 3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid

3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid (PubChem CID 175327402) has the molecular formula C32H53NO5 and a molecular weight of 531.78 g/mol. Its IUPAC name is 3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid
• PubChem CID: 175327402
• Molecular Formula: C32H53NO5
• Molecular Weight: 531.78 g/mol
• Exact Mass: 531.39
• IUPAC Name: 3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid
• SMILES: CCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)O)C1CC(C)(C)N(C)C(C)(C)C1
• InChI: InChI=1S/C32H53NO5/c1-13-14-15-38-27(37)32(26(35)36,22-19-30(8,9)33(12)31(10,11)20-22)18-21-16-23(28(2,3)4)25(34)24(17-21)29(5,6)7/h16-17,22,34H,13-15,18-20H2,1-12H3,(H,35,36)
• InChIKey: MNPUDTVXKWZAOR-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.78
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
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 3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid?

The IUPAC name of 3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid (CID 175327402) is 3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid.

What is the SMILES notation for 3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid?

The canonical SMILES for 3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid is CCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)O)C1CC(C)(C)N(C)C(C)(C)C1.

What is the InChIKey of 3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid?

The InChIKey is MNPUDTVXKWZAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO5/c1-13-14-15-38-27(37)32(26(35)36,22-19-30(8,9)33(12)31(10,11)20-22)18-21-16-23(28(2,3)4)25(34)24(17-21)29(5,6)7/h16-17,22,34H,13-15,18-20H2,1-12H3,(H,35,36).

What are the key properties of 3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid?

3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid has a molecular weight of 531.78 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid is sourced from PubChem (CID 175327402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).