1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-enoxypropan-2-ol

C22H38F4O11 — CID 158854667

About 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-enoxypropan-2-ol

1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-enoxypropan-2-ol (PubChem CID 158854667) has the molecular formula C22H38F4O11 and a molecular weight of 554.53 g/mol. Its IUPAC name is 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-enoxypropan-2-ol
• PubChem CID: 158854667
• Molecular Formula: C22H38F4O11
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.24
• IUPAC Name: 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-enoxypropan-2-ol
• SMILES: C=CCOCC(O)COCCOCOCC(F)(F)OC(F)(F)COCC(O)COCC(O)COCC=C
• InChI: InChI=1S/C22H38F4O11/c1-3-5-30-9-18(27)11-32-7-8-33-17-36-16-22(25,26)37-21(23,24)15-35-14-20(29)13-34-12-19(28)10-31-6-4-2/h3-4,18-20,27-29H,1-2,5-17H2
• InChIKey: IZWXHUMOKWIEED-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 134.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-enoxypropan-2-ol?

The IUPAC name of 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-enoxypropan-2-ol (CID 158854667) is 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-enoxypropan-2-ol.

What is the SMILES notation for 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-enoxypropan-2-ol?

The canonical SMILES for 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)COCCOCOCC(F)(F)OC(F)(F)COCC(O)COCC(O)COCC=C.

What is the InChIKey of 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-enoxypropan-2-ol?

The InChIKey is IZWXHUMOKWIEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F4O11/c1-3-5-30-9-18(27)11-32-7-8-33-17-36-16-22(25,26)37-21(23,24)15-35-14-20(29)13-34-12-19(28)10-31-6-4-2/h3-4,18-20,27-29H,1-2,5-17H2.

What are the key properties of 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-enoxypropan-2-ol?

1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-enoxypropan-2-ol has a molecular weight of 554.53 g/mol, XLogP of 0.72, 27 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 158854667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).