1-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]hexan-2-ol

C20H36F6O9 — CID 167608002

About 1-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]hexan-2-ol

1-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]hexan-2-ol (PubChem CID 167608002) has the molecular formula C20H36F6O9 and a molecular weight of 534.49 g/mol. Its IUPAC name is 1-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]hexan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]hexan-2-ol
• PubChem CID: 167608002
• Molecular Formula: C20H36F6O9
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.23
• IUPAC Name: 1-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]hexan-2-ol
• SMILES: CCCCC(O)COCC(F)(F)OC(F)(F)OC(F)(F)COCCOCC(O)COCCCCO
• InChI: InChI=1S/C20H36F6O9/c1-2-3-6-16(28)11-33-15-19(23,24)35-20(25,26)34-18(21,22)14-32-10-9-31-13-17(29)12-30-8-5-4-7-27/h16-17,27-29H,2-15H2,1H3
• InChIKey: PDBIERAOEXTJJQ-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 116.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]hexan-2-ol?

The IUPAC name of 1-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]hexan-2-ol (CID 167608002) is 1-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]hexan-2-ol.

What is the SMILES notation for 1-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]hexan-2-ol?

The canonical SMILES for 1-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]hexan-2-ol is CCCCC(O)COCC(F)(F)OC(F)(F)OC(F)(F)COCCOCC(O)COCCCCO.

What is the InChIKey of 1-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]hexan-2-ol?

The InChIKey is PDBIERAOEXTJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F6O9/c1-2-3-6-16(28)11-33-15-19(23,24)35-20(25,26)34-18(21,22)14-32-10-9-31-13-17(29)12-30-8-5-4-7-27/h16-17,27-29H,2-15H2,1H3.

What are the key properties of 1-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]hexan-2-ol?

1-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]hexan-2-ol has a molecular weight of 534.49 g/mol, XLogP of 2.51, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]hexan-2-ol is sourced from PubChem (CID 167608002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).