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

C19H30F4O9 — CID 159301317

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

1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-ynoxypropan-2-ol (PubChem CID 159301317) has the molecular formula C19H30F4O9 and a molecular weight of 478.43 g/mol. Its IUPAC name is 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-ynoxypropan-2-ol
• PubChem CID: 159301317
• Molecular Formula: C19H30F4O9
• Molecular Weight: 478.43 g/mol
• Exact Mass: 478.18
• IUPAC Name: 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-ynoxypropan-2-ol
• SMILES: C#CCOCC(O)COCCOCOCC(F)(F)OC(F)(F)COCC(O)COCC=C
• InChI: InChI=1S/C19H30F4O9/c1-3-5-26-9-16(24)11-28-7-8-29-15-31-14-19(22,23)32-18(20,21)13-30-12-17(25)10-27-6-4-2/h1,4,16-17,24-25H,2,5-15H2
• InChIKey: LBJJMNOGPJCUEW-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 105.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.43
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-ynoxypropan-2-ol?

The IUPAC name of 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-ynoxypropan-2-ol (CID 159301317) is 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-ynoxypropan-2-ol.

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

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

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

The InChIKey is LBJJMNOGPJCUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F4O9/c1-3-5-26-9-16(24)11-28-7-8-29-15-31-14-19(22,23)32-18(20,21)13-30-12-17(25)10-27-6-4-2/h1,4,16-17,24-25H,2,5-15H2.

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

1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 478.43 g/mol, XLogP of 0.79, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 159301317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).