2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate

C38H69NO16 — CID 58361427

About 2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate

2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate (PubChem CID 58361427) has the molecular formula C38H69NO16 and a molecular weight of 795.96 g/mol. Its IUPAC name is 2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate
• PubChem CID: 58361427
• Molecular Formula: C38H69NO16
• Molecular Weight: 795.96 g/mol
• Exact Mass: 795.46
• IUPAC Name: 2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate
• SMILES: COCCCC(=O)OCCOCC(COCCOCCCC(=O)N1CCC(C)(O)CC1)(COCCOC(=O)CCCOC)COCCOC(=O)CCCOC
• InChI: InChI=1S/C38H69NO16/c1-37(44)13-15-39(16-14-37)33(40)9-5-20-48-21-22-49-29-38(30-50-23-26-53-34(41)10-6-17-45-2,31-51-24-27-54-35(42)11-7-18-46-3)32-52-25-28-55-36(43)12-8-19-47-4/h44H,5-32H2,1-4H3
• InChIKey: WLCZREIWTBZULX-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 193.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.96
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate?

The IUPAC name of 2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate (CID 58361427) is 2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate.

What is the SMILES notation for 2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate?

The canonical SMILES for 2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate is COCCCC(=O)OCCOCC(COCCOCCCC(=O)N1CCC(C)(O)CC1)(COCCOC(=O)CCCOC)COCCOC(=O)CCCOC.

What is the InChIKey of 2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate?

The InChIKey is WLCZREIWTBZULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69NO16/c1-37(44)13-15-39(16-14-37)33(40)9-5-20-48-21-22-49-29-38(30-50-23-26-53-34(41)10-6-17-45-2,31-51-24-27-54-35(42)11-7-18-46-3)32-52-25-28-55-36(43)12-8-19-47-4/h44H,5-32H2,1-4H3.

What are the key properties of 2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate?

2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate has a molecular weight of 795.96 g/mol, XLogP of 2.12, 36 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate is sourced from PubChem (CID 58361427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).