methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate

C35H23F39O5 — CID 101495125

About methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate

methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate (PubChem CID 101495125) has the molecular formula C35H23F39O5 and a molecular weight of 1264.49 g/mol. Its IUPAC name is methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate.

Molecular Properties

• Compound Name: methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate
• PubChem CID: 101495125
• Molecular Formula: C35H23F39O5
• Molecular Weight: 1264.49 g/mol
• Exact Mass: 1264.09
• IUPAC Name: methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate
• SMILES: COC(=O)c1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
• InChI: InChI=1S/C35H23F39O5/c1-76-17(75)13-11-14(77-8-2-5-18(36,37)21(42,43)24(48,49)27(54,55)30(60,61)33(66,67)68)16(79-10-4-7-20(40,41)23(46,47)26(52,53)29(58,59)32(64,65)35(72,73)74)15(12-13)78-9-3-6-19(38,39)22(44,45)25(50,51)28(56,57)31(62,63)34(69,70)71/h11-12H,2-10H2,1H3
• InChIKey: RIRPZGHDEZKICS-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1264.49
LogP ≤ 5	16.17
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 methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate?

The IUPAC name of methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate (CID 101495125) is methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate.

What is the SMILES notation for methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate?

The canonical SMILES for methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate is COC(=O)c1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.

What is the InChIKey of methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate?

The InChIKey is RIRPZGHDEZKICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F39O5/c1-76-17(75)13-11-14(77-8-2-5-18(36,37)21(42,43)24(48,49)27(54,55)30(60,61)33(66,67)68)16(79-10-4-7-20(40,41)23(46,47)26(52,53)29(58,59)32(64,65)35(72,73)74)15(12-13)78-9-3-6-19(38,39)22(44,45)25(50,51)28(56,57)31(62,63)34(69,70)71/h11-12H,2-10H2,1H3.

What are the key properties of methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate?

methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate has a molecular weight of 1264.49 g/mol, XLogP of 16.17, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate is sourced from PubChem (CID 101495125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).