4-[3-[2-[[1,1-difluoro-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butan-1-ol;7-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]heptane-1,6-diol

C37H66F12O19 — CID 167608252

About 4-[3-[2-[[1,1-difluoro-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butan-1-ol;7-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]heptane-1,6-diol

4-[3-[2-[[1,1-difluoro-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butan-1-ol;7-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]heptane-1,6-diol (PubChem CID 167608252) has the molecular formula C37H66F12O19 and a molecular weight of 1042.89 g/mol. Its IUPAC name is 4-[3-[2-[[1,1-difluoro-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butan-1-ol;7-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]heptane-1,6-diol.

Molecular Properties

• Compound Name: 4-[3-[2-[[1,1-difluoro-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butan-1-ol;7-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]heptane-1,6-diol
• PubChem CID: 167608252
• Molecular Formula: C37H66F12O19
• Molecular Weight: 1042.89 g/mol
• Exact Mass: 1042.40
• IUPAC Name: 4-[3-[2-[[1,1-difluoro-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butan-1-ol;7-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]heptane-1,6-diol
• SMILES: OCCCCCC(O)COCC(F)(F)OC(F)(F)OC(F)(F)COCCOCC(O)COCCCCO.OCCCCOCC(O)COCC(F)(F)OC(F)(F)OC(F)(F)COCCOCCO
• InChI: InChI=1S/C21H38F6O10.C16H28F6O9/c22-19(23,15-34-11-10-33-14-18(31)13-32-9-5-4-8-29)36-21(26,27)37-20(24,25)16-35-12-17(30)6-2-1-3-7-28;17-14(18,11-28-8-7-26-6-4-24)30-16(21,22)31-15(19,20)12-29-10-13(25)9-27-5-2-1-3-23/h17-18,28-31H,1-16H2;13,23-25H,1-12H2
• InChIKey: KRIYPCAHLDSUOM-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 252.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 47
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.89
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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 4-[3-[2-[[1,1-difluoro-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butan-1-ol;7-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]heptane-1,6-diol?

The IUPAC name of 4-[3-[2-[[1,1-difluoro-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butan-1-ol;7-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]heptane-1,6-diol (CID 167608252) is 4-[3-[2-[[1,1-difluoro-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butan-1-ol;7-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]heptane-1,6-diol.

What is the SMILES notation for 4-[3-[2-[[1,1-difluoro-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butan-1-ol;7-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]heptane-1,6-diol?

The canonical SMILES for 4-[3-[2-[[1,1-difluoro-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butan-1-ol;7-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]heptane-1,6-diol is OCCCCCC(O)COCC(F)(F)OC(F)(F)OC(F)(F)COCCOCC(O)COCCCCO.OCCCCOCC(O)COCC(F)(F)OC(F)(F)OC(F)(F)COCCOCCO.

What is the InChIKey of 4-[3-[2-[[1,1-difluoro-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butan-1-ol;7-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]heptane-1,6-diol?

The InChIKey is KRIYPCAHLDSUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38F6O10.C16H28F6O9/c22-19(23,15-34-11-10-33-14-18(31)13-32-9-5-4-8-29)36-21(26,27)37-20(24,25)16-35-12-17(30)6-2-1-3-7-28;17-14(18,11-28-8-7-26-6-4-24)30-16(21,22)31-15(19,20)12-29-10-13(25)9-27-5-2-1-3-23/h17-18,28-31H,1-16H2;13,23-25H,1-12H2.

What are the key properties of 4-[3-[2-[[1,1-difluoro-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butan-1-ol;7-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]heptane-1,6-diol?

4-[3-[2-[[1,1-difluoro-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butan-1-ol;7-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]heptane-1,6-diol has a molecular weight of 1042.89 g/mol, XLogP of 2.82, 47 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[[1,1-difluoro-2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butan-1-ol;7-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-(4-hydroxybutoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]heptane-1,6-diol is sourced from PubChem (CID 167608252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).