6-but-3-enoxy-1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]hexan-2-ol

C25H44F6O12 — CID 164953029

About 6-but-3-enoxy-1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]hexan-2-ol

6-but-3-enoxy-1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]hexan-2-ol (PubChem CID 164953029) has the molecular formula C25H44F6O12 and a molecular weight of 650.60 g/mol. Its IUPAC name is 6-but-3-enoxy-1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]hexan-2-ol.

Molecular Properties

• Compound Name: 6-but-3-enoxy-1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]hexan-2-ol
• PubChem CID: 164953029
• Molecular Formula: C25H44F6O12
• Molecular Weight: 650.60 g/mol
• Exact Mass: 650.27
• IUPAC Name: 6-but-3-enoxy-1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]hexan-2-ol
• SMILES: C=CCCOCCCCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO
• InChI: InChI=1S/C25H44F6O12/c1-2-3-8-36-9-5-4-6-20(33)13-40-16-21(34)15-38-11-12-39-18-23(26,27)42-25(30,31)43-24(28,29)19-41-17-22(35)14-37-10-7-32/h2,20-22,32-35H,1,3-19H2
• InChIKey: AUHXMZXSRRCASF-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 154.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.60
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 6-but-3-enoxy-1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]hexan-2-ol?

The IUPAC name of 6-but-3-enoxy-1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]hexan-2-ol (CID 164953029) is 6-but-3-enoxy-1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]hexan-2-ol.

What is the SMILES notation for 6-but-3-enoxy-1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]hexan-2-ol?

The canonical SMILES for 6-but-3-enoxy-1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]hexan-2-ol is C=CCCOCCCCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO.

What is the InChIKey of 6-but-3-enoxy-1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]hexan-2-ol?

The InChIKey is AUHXMZXSRRCASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44F6O12/c1-2-3-8-36-9-5-4-6-20(33)13-40-16-21(34)15-38-11-12-39-18-23(26,27)42-25(30,31)43-24(28,29)19-41-17-22(35)14-37-10-7-32/h2,20-22,32-35H,1,3-19H2.

What are the key properties of 6-but-3-enoxy-1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]hexan-2-ol?

6-but-3-enoxy-1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]hexan-2-ol has a molecular weight of 650.60 g/mol, XLogP of 1.68, 31 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-but-3-enoxy-1-[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]hexan-2-ol is sourced from PubChem (CID 164953029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).