1-[3-[3-[1,1-difluoro-3-[2-hydroxy-3-[2-hydroxy-3-(2-prop-2-enoxyethoxy)propoxy]propoxy]propoxy]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]-3-(2-hydroxyethoxy)propan-2-ol

C25H42F8O12 — CID 165079483

About 1-[3-[3-[1,1-difluoro-3-[2-hydroxy-3-[2-hydroxy-3-(2-prop-2-enoxyethoxy)propoxy]propoxy]propoxy]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]-3-(2-hydroxyethoxy)propan-2-ol

1-[3-[3-[1,1-difluoro-3-[2-hydroxy-3-[2-hydroxy-3-(2-prop-2-enoxyethoxy)propoxy]propoxy]propoxy]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]-3-(2-hydroxyethoxy)propan-2-ol (PubChem CID 165079483) has the molecular formula C25H42F8O12 and a molecular weight of 686.58 g/mol. Its IUPAC name is 1-[3-[3-[1,1-difluoro-3-[2-hydroxy-3-[2-hydroxy-3-(2-prop-2-enoxyethoxy)propoxy]propoxy]propoxy]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]-3-(2-hydroxyethoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[3-[1,1-difluoro-3-[2-hydroxy-3-[2-hydroxy-3-(2-prop-2-enoxyethoxy)propoxy]propoxy]propoxy]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]-3-(2-hydroxyethoxy)propan-2-ol
• PubChem CID: 165079483
• Molecular Formula: C25H42F8O12
• Molecular Weight: 686.58 g/mol
• Exact Mass: 686.25
• IUPAC Name: 1-[3-[3-[1,1-difluoro-3-[2-hydroxy-3-[2-hydroxy-3-(2-prop-2-enoxyethoxy)propoxy]propoxy]propoxy]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]-3-(2-hydroxyethoxy)propan-2-ol
• SMILES: C=CCOCCOCC(O)COCC(O)COCCC(F)(F)OC(F)(F)CC(F)(F)OC(F)(F)CCOCC(O)COCCO
• InChI: InChI=1S/C25H42F8O12/c1-2-6-38-10-11-42-15-21(37)17-43-16-20(36)13-40-8-4-23(28,29)45-25(32,33)18-24(30,31)44-22(26,27)3-7-39-12-19(35)14-41-9-5-34/h2,19-21,34-37H,1,3-18H2
• InChIKey: UWNPESRCHNPOLD-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 154.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.58
LogP ≤ 5	1.92
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-[3-[1,1-difluoro-3-[2-hydroxy-3-[2-hydroxy-3-(2-prop-2-enoxyethoxy)propoxy]propoxy]propoxy]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]-3-(2-hydroxyethoxy)propan-2-ol?

The IUPAC name of 1-[3-[3-[1,1-difluoro-3-[2-hydroxy-3-[2-hydroxy-3-(2-prop-2-enoxyethoxy)propoxy]propoxy]propoxy]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]-3-(2-hydroxyethoxy)propan-2-ol (CID 165079483) is 1-[3-[3-[1,1-difluoro-3-[2-hydroxy-3-[2-hydroxy-3-(2-prop-2-enoxyethoxy)propoxy]propoxy]propoxy]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]-3-(2-hydroxyethoxy)propan-2-ol.

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

The canonical SMILES for 1-[3-[3-[1,1-difluoro-3-[2-hydroxy-3-[2-hydroxy-3-(2-prop-2-enoxyethoxy)propoxy]propoxy]propoxy]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]-3-(2-hydroxyethoxy)propan-2-ol is C=CCOCCOCC(O)COCC(O)COCCC(F)(F)OC(F)(F)CC(F)(F)OC(F)(F)CCOCC(O)COCCO.

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

The InChIKey is UWNPESRCHNPOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42F8O12/c1-2-6-38-10-11-42-15-21(37)17-43-16-20(36)13-40-8-4-23(28,29)45-25(32,33)18-24(30,31)44-22(26,27)3-7-39-12-19(35)14-41-9-5-34/h2,19-21,34-37H,1,3-18H2.

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

1-[3-[3-[1,1-difluoro-3-[2-hydroxy-3-[2-hydroxy-3-(2-prop-2-enoxyethoxy)propoxy]propoxy]propoxy]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]-3-(2-hydroxyethoxy)propan-2-ol has a molecular weight of 686.58 g/mol, XLogP of 1.92, 31 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[1,1-difluoro-3-[2-hydroxy-3-[2-hydroxy-3-(2-prop-2-enoxyethoxy)propoxy]propoxy]propoxy]-1,1,3,3-tetrafluoropropoxy]-3,3-difluoropropoxy]-3-(2-hydroxyethoxy)propan-2-ol is sourced from PubChem (CID 165079483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).