1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate

C20H9F29O2 — CID 175572440

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate (PubChem CID 175572440) has the molecular formula C20H9F29O2 and a molecular weight of 832.23 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate
• PubChem CID: 175572440
• Molecular Formula: C20H9F29O2
• Molecular Weight: 832.23 g/mol
• Exact Mass: 832.01
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate
• SMILES: CCC=C(C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)F
• InChI: InChI=1S/C20H9F29O2/c1-2-3-4(5(21)9(25,26)11(29,30)12(31,32)10(27,28)6(22)7(23)24)8(50)51-20(48,49)18(43,44)16(39,40)14(35,36)13(33,34)15(37,38)17(41,42)19(45,46)47/h3,5-7H,2H2,1H3
• InChIKey: ZJSDYFPHTWVECN-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.23
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate?

The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate (CID 175572440) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate.

What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate?

The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate is CCC=C(C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)F.

What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate?

The InChIKey is ZJSDYFPHTWVECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F29O2/c1-2-3-4(5(21)9(25,26)11(29,30)12(31,32)10(27,28)6(22)7(23)24)8(50)51-20(48,49)18(43,44)16(39,40)14(35,36)13(33,34)15(37,38)17(41,42)19(45,46)47/h3,5-7H,2H2,1H3.

What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate?

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate has a molecular weight of 832.23 g/mol, XLogP of 10.32, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate is sourced from PubChem (CID 175572440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).