3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid

C14H7F11O4 — CID 139811395

About 3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid

3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid (PubChem CID 139811395) has the molecular formula C14H7F11O4 and a molecular weight of 448.18 g/mol. Its IUPAC name is 3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid.

Molecular Properties

• Compound Name: 3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid
• PubChem CID: 139811395
• Molecular Formula: C14H7F11O4
• Molecular Weight: 448.18 g/mol
• Exact Mass: 448.02
• IUPAC Name: 3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid
• SMILES: COc1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)O)c1
• InChI: InChI=1S/C14H7F11O4/c1-28-6-2-5(10(26)27)3-7(4-6)29-9(16)8(15)11(17,18)12(19,20)13(21,22)14(23,24)25/h2-4H,1H3,(H,26,27)
• InChIKey: NDTYJOSYHYGUHK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.18
LogP ≤ 5	5.35
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 3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid?

The IUPAC name of 3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid (CID 139811395) is 3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid.

What is the SMILES notation for 3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid?

The canonical SMILES for 3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid is COc1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)O)c1.

What is the InChIKey of 3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid?

The InChIKey is NDTYJOSYHYGUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F11O4/c1-28-6-2-5(10(26)27)3-7(4-6)29-9(16)8(15)11(17,18)12(19,20)13(21,22)14(23,24)25/h2-4H,1H3,(H,26,27).

What are the key properties of 3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid?

3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid has a molecular weight of 448.18 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid is sourced from PubChem (CID 139811395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).