1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane

C33H51F17O4 — CID 126609134

About 1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane

1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane (PubChem CID 126609134) has the molecular formula C33H51F17O4 and a molecular weight of 834.73 g/mol. Its IUPAC name is 1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane.

Molecular Properties

• Compound Name: 1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane
• PubChem CID: 126609134
• Molecular Formula: C33H51F17O4
• Molecular Weight: 834.73 g/mol
• Exact Mass: 834.35
• IUPAC Name: 1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane
• SMILES: CCCCCCCCCCCCCCCCCCOC(COCCOC)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C33H51F17O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-54-25(22-52-21-20-51-2)23-53-24-26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)32(46,47)33(48,49)50/h25H,3-24H2,1-2H3
• InChIKey: BBSXRVCQMFGSFW-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.73
LogP ≤ 5	12.32
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 1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane?

The IUPAC name of 1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane (CID 126609134) is 1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane.

What is the SMILES notation for 1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane?

The canonical SMILES for 1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane is CCCCCCCCCCCCCCCCCCOC(COCCOC)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane?

The InChIKey is BBSXRVCQMFGSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51F17O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-54-25(22-52-21-20-51-2)23-53-24-26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)32(46,47)33(48,49)50/h25H,3-24H2,1-2H3.

What are the key properties of 1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane?

1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane has a molecular weight of 834.73 g/mol, XLogP of 12.32, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane is sourced from PubChem (CID 126609134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).