3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid

C28H57NO5 — CID 91166043

About 3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid

3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid (PubChem CID 91166043) has the molecular formula C28H57NO5 and a molecular weight of 487.77 g/mol. Its IUPAC name is 3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid
• PubChem CID: 91166043
• Molecular Formula: C28H57NO5
• Molecular Weight: 487.77 g/mol
• Exact Mass: 487.42
• IUPAC Name: 3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCN(CCCOCCO)CCOCCC(=O)O
• InChI: InChI=1S/C28H57NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29(21-18-24-33-27-23-30)22-26-34-25-19-28(31)32/h30H,2-27H2,1H3,(H,31,32)
• InChIKey: KDYZCYPTXHYQCD-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.77
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
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 3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid (CID 91166043) is 3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid is CCCCCCCCCCCCCCCCCCN(CCCOCCO)CCOCCC(=O)O.

What is the InChIKey of 3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid?

The InChIKey is KDYZCYPTXHYQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29(21-18-24-33-27-23-30)22-26-34-25-19-28(31)32/h30H,2-27H2,1H3,(H,31,32).

What are the key properties of 3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid?

3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid has a molecular weight of 487.77 g/mol, XLogP of 6.44, 29 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(2-hydroxyethoxy)propyl-octadecylamino]ethoxy]propanoic acid is sourced from PubChem (CID 91166043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).