2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid

C17H7F17O4 — CID 139811436

About 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid

2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid (PubChem CID 139811436) has the molecular formula C17H7F17O4 and a molecular weight of 598.21 g/mol. Its IUPAC name is 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid
• PubChem CID: 139811436
• Molecular Formula: C17H7F17O4
• Molecular Weight: 598.21 g/mol
• Exact Mass: 598.01
• IUPAC Name: 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid
• SMILES: COc1ccc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)O)c1
• InChI: InChI=1S/C17H7F17O4/c1-37-5-2-3-7(6(4-5)10(35)36)38-9(19)8(18)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-4H,1H3,(H,35,36)
• InChIKey: JVRBMHLWAXRZBY-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.21
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid?

The IUPAC name of 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid (CID 139811436) is 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid.

What is the SMILES notation for 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid?

The canonical SMILES for 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid is COc1ccc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)O)c1.

What is the InChIKey of 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid?

The InChIKey is JVRBMHLWAXRZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F17O4/c1-37-5-2-3-7(6(4-5)10(35)36)38-9(19)8(18)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-4H,1H3,(H,35,36).

What are the key properties of 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid?

2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid has a molecular weight of 598.21 g/mol, XLogP of 7.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid is sourced from PubChem (CID 139811436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).