2-methoxyethyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

C12H7F17O5 — CID 162811474

About 2-methoxyethyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

2-methoxyethyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (PubChem CID 162811474) has the molecular formula C12H7F17O5 and a molecular weight of 554.15 g/mol. Its IUPAC name is 2-methoxyethyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
• PubChem CID: 162811474
• Molecular Formula: C12H7F17O5
• Molecular Weight: 554.15 g/mol
• Exact Mass: 554.00
• IUPAC Name: 2-methoxyethyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
• SMILES: COCCOC(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H7F17O5/c1-31-2-3-32-4(30)5(13,8(17,18)19)33-12(28,29)7(16,10(23,24)25)34-11(26,27)6(14,15)9(20,21)22/h2-3H2,1H3/t5-,7+/m1/s1
• InChIKey: COUZIJRQGRYZOY-VDTYLAMSSA-N
• XLogP: 5.05
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.15
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 2-methoxyethyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?

The IUPAC name of 2-methoxyethyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (CID 162811474) is 2-methoxyethyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.

What is the SMILES notation for 2-methoxyethyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?

The canonical SMILES for 2-methoxyethyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is COCCOC(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-methoxyethyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?

The InChIKey is COUZIJRQGRYZOY-VDTYLAMSSA-N. The full InChI is InChI=1S/C12H7F17O5/c1-31-2-3-32-4(30)5(13,8(17,18)19)33-12(28,29)7(16,10(23,24)25)34-11(26,27)6(14,15)9(20,21)22/h2-3H2,1H3/t5-,7+/m1/s1.

What are the key properties of 2-methoxyethyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?

2-methoxyethyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate has a molecular weight of 554.15 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is sourced from PubChem (CID 162811474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).