1-(3-but-3-enoxypropoxy)-3-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]propan-2-ol

C25H44F6O13 — CID 165101855

About 1-(3-but-3-enoxypropoxy)-3-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]propan-2-ol

1-(3-but-3-enoxypropoxy)-3-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]propan-2-ol (PubChem CID 165101855) has the molecular formula C25H44F6O13 and a molecular weight of 666.60 g/mol. Its IUPAC name is 1-(3-but-3-enoxypropoxy)-3-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(3-but-3-enoxypropoxy)-3-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]propan-2-ol
• PubChem CID: 165101855
• Molecular Formula: C25H44F6O13
• Molecular Weight: 666.60 g/mol
• Exact Mass: 666.27
• IUPAC Name: 1-(3-but-3-enoxypropoxy)-3-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]propan-2-ol
• SMILES: C=CCCOCCCOCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO
• InChI: InChI=1S/C25H44F6O13/c1-2-3-6-36-7-4-8-37-12-20(33)15-41-16-21(34)14-39-10-11-40-18-23(26,27)43-25(30,31)44-24(28,29)19-42-17-22(35)13-38-9-5-32/h2,20-22,32-35H,1,3-19H2
• InChIKey: YLTKUZRVZYPIBV-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 163.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.60
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-but-3-enoxypropoxy)-3-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]propan-2-ol?

The IUPAC name of 1-(3-but-3-enoxypropoxy)-3-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]propan-2-ol (CID 165101855) is 1-(3-but-3-enoxypropoxy)-3-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]propan-2-ol.

What is the SMILES notation for 1-(3-but-3-enoxypropoxy)-3-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]propan-2-ol?

The canonical SMILES for 1-(3-but-3-enoxypropoxy)-3-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]propan-2-ol is C=CCCOCCCOCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO.

What is the InChIKey of 1-(3-but-3-enoxypropoxy)-3-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]propan-2-ol?

The InChIKey is YLTKUZRVZYPIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44F6O13/c1-2-3-6-36-7-4-8-37-12-20(33)15-41-16-21(34)14-39-10-11-40-18-23(26,27)43-25(30,31)44-24(28,29)19-42-17-22(35)13-38-9-5-32/h2,20-22,32-35H,1,3-19H2.

What are the key properties of 1-(3-but-3-enoxypropoxy)-3-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]propan-2-ol?

1-(3-but-3-enoxypropoxy)-3-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]propan-2-ol has a molecular weight of 666.60 g/mol, XLogP of 0.91, 32 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-but-3-enoxypropoxy)-3-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]propan-2-ol is sourced from PubChem (CID 165101855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).