[3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C20H14F14O6 — CID 87666348

About [3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 87666348) has the molecular formula C20H14F14O6 and a molecular weight of 616.30 g/mol. Its IUPAC name is [3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

• Compound Name: [3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
• PubChem CID: 87666348
• Molecular Formula: C20H14F14O6
• Molecular Weight: 616.30 g/mol
• Exact Mass: 616.06
• IUPAC Name: [3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
• SMILES: CCOc1cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1C(=O)C(C)(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C20H14F14O6/c1-4-38-10-7-8(39-12(36)15(21,22)17(25,26)19(29,30)31)5-6-9(10)11(35)14(2,3)40-13(37)16(23,24)18(27,28)20(32,33)34/h5-7H,4H2,1-3H3
• InChIKey: KAGWHJUNERHXSM-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.30
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?

The IUPAC name of [3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 87666348) is [3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

What is the SMILES notation for [3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?

The canonical SMILES for [3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CCOc1cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1C(=O)C(C)(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?

The InChIKey is KAGWHJUNERHXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F14O6/c1-4-38-10-7-8(39-12(36)15(21,22)17(25,26)19(29,30)31)5-6-9(10)11(35)14(2,3)40-13(37)16(23,24)18(27,28)20(32,33)34/h5-7H,4H2,1-3H3.

What are the key properties of [3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?

[3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 616.30 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 87666348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).