1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol

C20H36F4O10 — CID 161221348

About 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol

1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol (PubChem CID 161221348) has the molecular formula C20H36F4O10 and a molecular weight of 512.49 g/mol. Its IUPAC name is 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol
• PubChem CID: 161221348
• Molecular Formula: C20H36F4O10
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.22
• IUPAC Name: 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol
• SMILES: C=CCOCCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)CCOCCO
• InChI: InChI=1S/C20H36F4O10/c1-2-6-28-7-3-18(27)13-32-14-19(21,22)34-20(23,24)15-33-16-31-11-10-30-12-17(26)4-8-29-9-5-25/h2,17-18,25-27H,1,3-16H2
• InChIKey: UXOABPRIGVOALZ-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 125.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol?

The IUPAC name of 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol (CID 161221348) is 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol.

What is the SMILES notation for 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol?

The canonical SMILES for 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol is C=CCOCCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)CCOCCO.

What is the InChIKey of 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol?

The InChIKey is UXOABPRIGVOALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F4O10/c1-2-6-28-7-3-18(27)13-32-14-19(21,22)34-20(23,24)15-33-16-31-11-10-30-12-17(26)4-8-29-9-5-25/h2,17-18,25-27H,1,3-16H2.

What are the key properties of 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol?

1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol has a molecular weight of 512.49 g/mol, XLogP of 0.93, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[1,1-difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol is sourced from PubChem (CID 161221348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).