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

C27H37F17O4 — CID 102039508

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

octadecyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (PubChem CID 102039508) has the molecular formula C27H37F17O4 and a molecular weight of 748.55 g/mol. Its IUPAC name is octadecyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.

Molecular Properties

• Compound Name: octadecyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
• PubChem CID: 102039508
• Molecular Formula: C27H37F17O4
• Molecular Weight: 748.55 g/mol
• Exact Mass: 748.24
• IUPAC Name: octadecyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
• SMILES: CCCCCCCCCCCCCCCCCCOC(=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/C27H37F17O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-46-19(45)20(28,23(32,33)34)47-27(43,44)22(31,25(38,39)40)48-26(41,42)21(29,30)24(35,36)37/h2-18H2,1H3
• InChIKey: XXKXQDSOBKHMKH-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.55
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of octadecyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (CID 102039508) is octadecyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.

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

The canonical SMILES for octadecyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is CCCCCCCCCCCCCCCCCCOC(=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 octadecyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?

The InChIKey is XXKXQDSOBKHMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F17O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-46-19(45)20(28,23(32,33)34)47-27(43,44)22(31,25(38,39)40)48-26(41,42)21(29,30)24(35,36)37/h2-18H2,1H3.

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

octadecyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate has a molecular weight of 748.55 g/mol, XLogP of 11.66, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is sourced from PubChem (CID 102039508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).