1-[3-[2-[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol

C22H40F4O12 — CID 165000685

About 1-[3-[2-[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol

1-[3-[2-[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol (PubChem CID 165000685) has the molecular formula C22H40F4O12 and a molecular weight of 572.54 g/mol. Its IUPAC name is 1-[3-[2-[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[2-[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol
• PubChem CID: 165000685
• Molecular Formula: C22H40F4O12
• Molecular Weight: 572.54 g/mol
• Exact Mass: 572.25
• IUPAC Name: 1-[3-[2-[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol
• SMILES: C=CCOCCOCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)COCC(O)COCCO
• InChI: InChI=1S/C22H40F4O12/c1-2-4-31-6-7-33-11-18(28)13-36-14-19(29)12-34-8-9-35-16-21(23,24)38-22(25,26)17-37-15-20(30)10-32-5-3-27/h2,18-20,27-30H,1,3-17H2
• InChIKey: IFBNCYPDCKPWMI-UHFFFAOYSA-N
• XLogP: -0.43
• TPSA: 154.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	-0.43
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-[2-[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol (CID 165000685) is 1-[3-[2-[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol.

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

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

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

The InChIKey is IFBNCYPDCKPWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40F4O12/c1-2-4-31-6-7-33-11-18(28)13-36-14-19(29)12-34-8-9-35-16-21(23,24)38-22(25,26)17-37-15-20(30)10-32-5-3-27/h2,18-20,27-30H,1,3-17H2.

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

1-[3-[2-[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol has a molecular weight of 572.54 g/mol, XLogP of -0.43, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-3-(2-prop-2-enoxyethoxy)propan-2-ol is sourced from PubChem (CID 165000685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).