2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate

C27H54O12 — CID 176765615

About 2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate

2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate (PubChem CID 176765615) has the molecular formula C27H54O12 and a molecular weight of 570.72 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate
• PubChem CID: 176765615
• Molecular Formula: C27H54O12
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.36
• IUPAC Name: 2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate
• SMILES: CCCCCCCC(=O)OCCOCCOCCOCCOCC(O)COCCOCCOCCOCCO
• InChI: InChI=1S/C27H54O12/c1-2-3-4-5-6-7-27(30)39-23-22-36-17-16-33-13-15-35-19-21-38-25-26(29)24-37-20-18-34-14-12-32-11-10-31-9-8-28/h26,28-29H,2-25H2,1H3
• InChIKey: POWSHVBZQDDRAC-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 140.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate?

The IUPAC name of 2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate (CID 176765615) is 2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate.

What is the SMILES notation for 2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate?

The canonical SMILES for 2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate is CCCCCCCC(=O)OCCOCCOCCOCCOCC(O)COCCOCCOCCOCCO.

What is the InChIKey of 2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate?

The InChIKey is POWSHVBZQDDRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O12/c1-2-3-4-5-6-7-27(30)39-23-22-36-17-16-33-13-15-35-19-21-38-25-26(29)24-37-20-18-34-14-12-32-11-10-31-9-8-28/h26,28-29H,2-25H2,1H3.

What are the key properties of 2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate?

2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate has a molecular weight of 570.72 g/mol, XLogP of 1.38, 33 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-hydroxy-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl octanoate is sourced from PubChem (CID 176765615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).