2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate

C18H11F21O6 — CID 91697752

About 2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate

2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91697752) has the molecular formula C18H11F21O6 and a molecular weight of 722.24 g/mol. Its IUPAC name is 2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

• Compound Name: 2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate
• PubChem CID: 91697752
• Molecular Formula: C18H11F21O6
• Molecular Weight: 722.24 g/mol
• Exact Mass: 722.02
• IUPAC Name: 2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate
• SMILES: CCC(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)COC(=O)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C18H11F21O6/c1-2-9(3-43-6(40)10(19,20)13(25,26)16(31,32)33,4-44-7(41)11(21,22)14(27,28)17(34,35)36)5-45-8(42)12(23,24)15(29,30)18(37,38)39/h2-5H2,1H3
• InChIKey: IDAYENACLZKAEB-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.24
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate?

The IUPAC name of 2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91697752) is 2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate.

What is the SMILES notation for 2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate?

The canonical SMILES for 2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCC(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)COC(=O)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate?

The InChIKey is IDAYENACLZKAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F21O6/c1-2-9(3-43-6(40)10(19,20)13(25,26)16(31,32)33,4-44-7(41)11(21,22)14(27,28)17(34,35)36)5-45-8(42)12(23,24)15(29,30)18(37,38)39/h2-5H2,1H3.

What are the key properties of 2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate?

2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 722.24 g/mol, XLogP of 6.51, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91697752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).