5-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]pentan-2-ol

C24H42F6O12 — CID 165072350

About 5-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]pentan-2-ol

5-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]pentan-2-ol (PubChem CID 165072350) has the molecular formula C24H42F6O12 and a molecular weight of 636.58 g/mol. Its IUPAC name is 5-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]pentan-2-ol.

Molecular Properties

• Compound Name: 5-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]pentan-2-ol
• PubChem CID: 165072350
• Molecular Formula: C24H42F6O12
• Molecular Weight: 636.58 g/mol
• Exact Mass: 636.26
• IUPAC Name: 5-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]pentan-2-ol
• SMILES: C=CCCOCCCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO
• InChI: InChI=1S/C24H42F6O12/c1-2-3-7-35-8-4-5-19(32)12-39-15-20(33)14-37-10-11-38-17-22(25,26)41-24(29,30)42-23(27,28)18-40-16-21(34)13-36-9-6-31/h2,19-21,31-34H,1,3-18H2
• InChIKey: SZBUZWXMCQVSFI-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 154.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.58
LogP ≤ 5	1.29
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 5-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]pentan-2-ol?

The IUPAC name of 5-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]pentan-2-ol (CID 165072350) is 5-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]pentan-2-ol.

What is the SMILES notation for 5-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]pentan-2-ol?

The canonical SMILES for 5-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]pentan-2-ol is C=CCCOCCCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO.

What is the InChIKey of 5-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]pentan-2-ol?

The InChIKey is SZBUZWXMCQVSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42F6O12/c1-2-3-7-35-8-4-5-19(32)12-39-15-20(33)14-37-10-11-38-17-22(25,26)41-24(29,30)42-23(27,28)18-40-16-21(34)13-36-9-6-31/h2,19-21,31-34H,1,3-18H2.

What are the key properties of 5-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]pentan-2-ol?

5-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]pentan-2-ol has a molecular weight of 636.58 g/mol, XLogP of 1.29, 30 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-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]pentan-2-ol is sourced from PubChem (CID 165072350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).