1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol

C28H36F14O9 — CID 171444399

About 1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol

1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol (PubChem CID 171444399) has the molecular formula C28H36F14O9 and a molecular weight of 782.56 g/mol. Its IUPAC name is 1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol.

Molecular Properties

• Compound Name: 1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol
• PubChem CID: 171444399
• Molecular Formula: C28H36F14O9
• Molecular Weight: 782.56 g/mol
• Exact Mass: 782.21
• IUPAC Name: 1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol
• SMILES: CCC(O)CCCCC(O)COCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)COCC(O)COc1ccc(OC)cc1
• InChI: InChI=1S/C28H36F14O9/c1-3-17(43)6-4-5-7-18(44)12-47-15-22(29,30)25(35,36)50-27(39,40)24(33,34)28(41,42)51-26(37,38)23(31,32)16-48-13-19(45)14-49-21-10-8-20(46-2)9-11-21/h8-11,17-19,43-45H,3-7,12-16H2,1-2H3
• InChIKey: MEWITKBMNKEQDR-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 116.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.56
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol?

The IUPAC name of 1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol (CID 171444399) is 1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol.

What is the SMILES notation for 1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol?

The canonical SMILES for 1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol is CCC(O)CCCCC(O)COCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)COCC(O)COc1ccc(OC)cc1.

What is the InChIKey of 1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol?

The InChIKey is MEWITKBMNKEQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F14O9/c1-3-17(43)6-4-5-7-18(44)12-47-15-22(29,30)25(35,36)50-27(39,40)24(33,34)28(41,42)51-26(37,38)23(31,32)16-48-13-19(45)14-49-21-10-8-20(46-2)9-11-21/h8-11,17-19,43-45H,3-7,12-16H2,1-2H3.

What are the key properties of 1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol?

1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol has a molecular weight of 782.56 g/mol, XLogP of 6.47, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-3-[2-hydroxy-3-(4-methoxyphenoxy)propoxy]propoxy]propoxy]propoxy]nonane-2,7-diol is sourced from PubChem (CID 171444399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).