1-(2-but-3-enoxyethoxy)-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

C24H42F6O13 — CID 165062145

About 1-(2-but-3-enoxyethoxy)-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-(2-but-3-enoxyethoxy)-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 165062145) has the molecular formula C24H42F6O13 and a molecular weight of 652.57 g/mol. Its IUPAC name is 1-(2-but-3-enoxyethoxy)-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-(2-but-3-enoxyethoxy)-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: 165062145
• Molecular Formula: C24H42F6O13
• Molecular Weight: 652.57 g/mol
• Exact Mass: 652.25
• IUPAC Name: 1-(2-but-3-enoxyethoxy)-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=CCCOCCOCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO
• InChI: InChI=1S/C24H42F6O13/c1-2-3-5-35-7-8-37-12-19(32)14-40-15-20(33)13-38-9-10-39-17-22(25,26)42-24(29,30)43-23(27,28)18-41-16-21(34)11-36-6-4-31/h2,19-21,31-34H,1,3-18H2
• InChIKey: RJPBWQVNGYOTPP-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 163.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.57
LogP ≤ 5	0.52
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-(2-but-3-enoxyethoxy)-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-(2-but-3-enoxyethoxy)-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 165062145) is 1-(2-but-3-enoxyethoxy)-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-(2-but-3-enoxyethoxy)-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-(2-but-3-enoxyethoxy)-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=CCCOCCOCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO.

What is the InChIKey of 1-(2-but-3-enoxyethoxy)-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 RJPBWQVNGYOTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42F6O13/c1-2-3-5-35-7-8-37-12-19(32)14-40-15-20(33)13-38-9-10-39-17-22(25,26)42-24(29,30)43-23(27,28)18-41-16-21(34)11-36-6-4-31/h2,19-21,31-34H,1,3-18H2.

What are the key properties of 1-(2-but-3-enoxyethoxy)-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-(2-but-3-enoxyethoxy)-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 652.57 g/mol, XLogP of 0.52, 31 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-but-3-enoxyethoxy)-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 165062145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).