3-[1-(3,5-ditert-butylphenyl)-1-hydroxy-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid

C42H72N2O5 — CID 67788022

About 3-[1-(3,5-ditert-butylphenyl)-1-hydroxy-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid

3-[1-(3,5-ditert-butylphenyl)-1-hydroxy-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid (PubChem CID 67788022) has the molecular formula C42H72N2O5 and a molecular weight of 685.05 g/mol. Its IUPAC name is 3-[1-(3,5-ditert-butylphenyl)-1-hydroxy-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[1-(3,5-ditert-butylphenyl)-1-hydroxy-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid
• PubChem CID: 67788022
• Molecular Formula: C42H72N2O5
• Molecular Weight: 685.05 g/mol
• Exact Mass: 684.54
• IUPAC Name: 3-[1-(3,5-ditert-butylphenyl)-1-hydroxy-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid
• SMILES: CN1C(C)(C)CC(C(CC(C)(OC(=O)CC(=O)O)C(O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
• InChI: InChI=1S/C42H72N2O5/c1-36(2,3)30-18-27(19-31(20-30)37(4,5)6)35(48)42(15,49-34(47)21-33(45)46)26-32(28-22-38(7,8)43(16)39(9,10)23-28)29-24-40(11,12)44(17)41(13,14)25-29/h18-20,28-29,32,35,48H,21-26H2,1-17H3,(H,45,46)
• InChIKey: CVJJKFVFXMCOQX-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.05
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-ditert-butylphenyl)-1-hydroxy-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid?

The IUPAC name of 3-[1-(3,5-ditert-butylphenyl)-1-hydroxy-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid (CID 67788022) is 3-[1-(3,5-ditert-butylphenyl)-1-hydroxy-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid.

What is the SMILES notation for 3-[1-(3,5-ditert-butylphenyl)-1-hydroxy-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid?

The canonical SMILES for 3-[1-(3,5-ditert-butylphenyl)-1-hydroxy-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid is CN1C(C)(C)CC(C(CC(C)(OC(=O)CC(=O)O)C(O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.

What is the InChIKey of 3-[1-(3,5-ditert-butylphenyl)-1-hydroxy-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid?

The InChIKey is CVJJKFVFXMCOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O5/c1-36(2,3)30-18-27(19-31(20-30)37(4,5)6)35(48)42(15,49-34(47)21-33(45)46)26-32(28-22-38(7,8)43(16)39(9,10)23-28)29-24-40(11,12)44(17)41(13,14)25-29/h18-20,28-29,32,35,48H,21-26H2,1-17H3,(H,45,46).

What are the key properties of 3-[1-(3,5-ditert-butylphenyl)-1-hydroxy-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid?

3-[1-(3,5-ditert-butylphenyl)-1-hydroxy-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid has a molecular weight of 685.05 g/mol, XLogP of 8.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3,5-ditert-butylphenyl)-1-hydroxy-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 67788022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).