[1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid

C15H34O14P2 — CID 88540379

About [1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid

[1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid (PubChem CID 88540379) has the molecular formula C15H34O14P2 and a molecular weight of 500.37 g/mol. Its IUPAC name is [1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid
• PubChem CID: 88540379
• Molecular Formula: C15H34O14P2
• Molecular Weight: 500.37 g/mol
• Exact Mass: 500.14
• IUPAC Name: [1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCC(O)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C15H34O14P2/c1-23-2-3-24-4-5-25-6-7-26-8-9-27-10-11-28-12-13-29-14-15(16,30(17,18)19)31(20,21)22/h16H,2-14H2,1H3,(H2,17,18,19)(H2,20,21,22)
• InChIKey: NXWNCXKXCKMBNG-UHFFFAOYSA-N
• XLogP: -1.27
• TPSA: 199.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.37
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid?

The IUPAC name of [1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid (CID 88540379) is [1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid.

What is the SMILES notation for [1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid?

The canonical SMILES for [1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid is COCCOCCOCCOCCOCCOCCOCC(O)(P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of [1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid?

The InChIKey is NXWNCXKXCKMBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34O14P2/c1-23-2-3-24-4-5-25-6-7-26-8-9-27-10-11-28-12-13-29-14-15(16,30(17,18)19)31(20,21)22/h16H,2-14H2,1H3,(H2,17,18,19)(H2,20,21,22).

What are the key properties of [1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid?

[1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid has a molecular weight of 500.37 g/mol, XLogP of -1.27, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 88540379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).