4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid

C36H69NO6 — CID 170390222

About 4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid

4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid (PubChem CID 170390222) has the molecular formula C36H69NO6 and a molecular weight of 611.95 g/mol. Its IUPAC name is 4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid
• PubChem CID: 170390222
• Molecular Formula: C36H69NO6
• Molecular Weight: 611.95 g/mol
• Exact Mass: 611.51
• IUPAC Name: 4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid
• SMILES: CCCCCCCCCCCCCCN(CCOCCOC(=O)CCC(=O)O)C(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C36H69NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37(30-31-42-32-33-43-36(41)28-27-35(39)40)34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3,(H,39,40)
• InChIKey: SPGFOGFXDYWRRG-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.95
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid?

The IUPAC name of 4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid (CID 170390222) is 4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid.

What is the SMILES notation for 4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid?

The canonical SMILES for 4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid is CCCCCCCCCCCCCCN(CCOCCOC(=O)CCC(=O)O)C(=O)CCCCCCCCCCCCC.

What is the InChIKey of 4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid?

The InChIKey is SPGFOGFXDYWRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37(30-31-42-32-33-43-36(41)28-27-35(39)40)34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3,(H,39,40).

What are the key properties of 4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid?

4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid has a molecular weight of 611.95 g/mol, XLogP of 9.64, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[2-[2-[tetradecanoyl(tetradecyl)amino]ethoxy]ethoxy]butanoic acid is sourced from PubChem (CID 170390222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).