[3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)nonyl] prop-2-enoate

C18H6F20O2 — CID 159116751

About [3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)nonyl] prop-2-enoate

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)nonyl] prop-2-enoate (PubChem CID 159116751) has the molecular formula C18H6F20O2 and a molecular weight of 634.20 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)nonyl] prop-2-enoate.

Molecular Properties

• Compound Name: [3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)nonyl] prop-2-enoate
• PubChem CID: 159116751
• Molecular Formula: C18H6F20O2
• Molecular Weight: 634.20 g/mol
• Exact Mass: 634.00
• IUPAC Name: [3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)nonyl] prop-2-enoate
• SMILES: C=CC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C18H6F20O2/c1-2-5(39)40-4(6-7(19)9(21)11(23)10(22)8(6)20)3-12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)38/h2,4H,1,3H2
• InChIKey: KQMRMSZASGVCMZ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.20
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)nonyl] prop-2-enoate?

The IUPAC name of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)nonyl] prop-2-enoate (CID 159116751) is [3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)nonyl] prop-2-enoate.

What is the SMILES notation for [3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)nonyl] prop-2-enoate?

The canonical SMILES for [3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)nonyl] prop-2-enoate is C=CC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)nonyl] prop-2-enoate?

The InChIKey is KQMRMSZASGVCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F20O2/c1-2-5(39)40-4(6-7(19)9(21)11(23)10(22)8(6)20)3-12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)38/h2,4H,1,3H2.

What are the key properties of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)nonyl] prop-2-enoate?

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)nonyl] prop-2-enoate has a molecular weight of 634.20 g/mol, XLogP of 7.92, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2,3,4,5,6-pentafluorophenyl)nonyl] prop-2-enoate is sourced from PubChem (CID 159116751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).