bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate

C19H2F34O4 — CID 162538080

About bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate

bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate (PubChem CID 162538080) has the molecular formula C19H2F34O4 and a molecular weight of 940.15 g/mol. Its IUPAC name is bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate.

Molecular Properties

• Compound Name: bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate
• PubChem CID: 162538080
• Molecular Formula: C19H2F34O4
• Molecular Weight: 940.15 g/mol
• Exact Mass: 939.94
• IUPAC Name: bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate
• SMILES: O=C(CC(=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)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
• InChI: InChI=1S/C19H2F34O4/c20-4(21,8(28,29)12(36,37)16(44,45)46)6(24,25)10(32,33)14(40,41)18(50,51)56-2(54)1-3(55)57-19(52,53)15(42,43)11(34,35)7(26,27)5(22,23)9(30,31)13(38,39)17(47,48)49/h1H2
• InChIKey: KTGJRTVUUVDTLU-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.15
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate?

The IUPAC name of bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate (CID 162538080) is bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate.

What is the SMILES notation for bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate?

The canonical SMILES for bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate is O=C(CC(=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)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.

What is the InChIKey of bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate?

The InChIKey is KTGJRTVUUVDTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H2F34O4/c20-4(21,8(28,29)12(36,37)16(44,45)46)6(24,25)10(32,33)14(40,41)18(50,51)56-2(54)1-3(55)57-19(52,53)15(42,43)11(34,35)7(26,27)5(22,23)9(30,31)13(38,39)17(47,48)49/h1H2.

What are the key properties of bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate?

bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate has a molecular weight of 940.15 g/mol, XLogP of 10.40, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate is sourced from PubChem (CID 162538080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).