1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate

C29H43F13O10 — CID 58676073

About 1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate

1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate (PubChem CID 58676073) has the molecular formula C29H43F13O10 and a molecular weight of 798.63 g/mol. Its IUPAC name is 1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate
• PubChem CID: 58676073
• Molecular Formula: C29H43F13O10
• Molecular Weight: 798.63 g/mol
• Exact Mass: 798.26
• IUPAC Name: 1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate
• SMILES: CCC(CC(C)C(=O)OCCOCCOCCOCCOCCCOCCCO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C29H43F13O10/c1-3-21(23(45)52-19-24(30,31)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)42)18-20(2)22(44)51-17-16-50-15-14-49-13-12-48-11-10-47-9-5-8-46-7-4-6-43/h20-21,43H,3-19H2,1-2H3
• InChIKey: YWFMDVJWCXBIGR-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.63
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate?

The IUPAC name of 1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate (CID 58676073) is 1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate.

What is the SMILES notation for 1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate?

The canonical SMILES for 1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate is CCC(CC(C)C(=O)OCCOCCOCCOCCOCCCOCCCO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate?

The InChIKey is YWFMDVJWCXBIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43F13O10/c1-3-21(23(45)52-19-24(30,31)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)42)18-20(2)22(44)51-17-16-50-15-14-49-13-12-48-11-10-47-9-5-8-46-7-4-6-43/h20-21,43H,3-19H2,1-2H3.

What are the key properties of 1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate?

1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate has a molecular weight of 798.63 g/mol, XLogP of 5.72, 30 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[2-[2-[2-[3-(3-hydroxypropoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl] 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl) 4-ethyl-2-methylpentanedioate is sourced from PubChem (CID 58676073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).