(E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid

C₁₆H₁₉FO₂ — CID 135262726

About (E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid

(E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid (PubChem CID 135262726) has the molecular formula C₁₆H₁₉FO₂ and a molecular weight of 262.32 g/mol. Its IUPAC name is (E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid.

Molecular Properties

• Compound Name: (E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid
• PubChem CID: 135262726
• Molecular Formula: C₁₆H₁₉FO₂
• Molecular Weight: 262.32 g/mol
• Exact Mass: 262.14
• IUPAC Name: (E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid
• SMILES: CCCCCC(/C=C/C(=O)O)=C\c1ccc(F)cc1
• InChI: InChI=1S/C16H19FO2/c1-2-3-4-5-13(8-11-16(18)19)12-14-6-9-15(17)10-7-14/h6-12H,2-5H2,1H3,(H,18,19)/b11-8+,13-12+
• InChIKey: JNTKVQKBAJIMHS-OWKCIBLPSA-N
• XLogP: 4.43
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.32
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid?

The IUPAC name of (E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid (CID 135262726) is (E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid.

What is the SMILES notation for (E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid?

The canonical SMILES for (E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid is CCCCCC(/C=C/C(=O)O)=C\c1ccc(F)cc1.

What is the InChIKey of (E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid?

The InChIKey is JNTKVQKBAJIMHS-OWKCIBLPSA-N. The full InChI is InChI=1S/C16H19FO2/c1-2-3-4-5-13(8-11-16(18)19)12-14-6-9-15(17)10-7-14/h6-12H,2-5H2,1H3,(H,18,19)/b11-8+,13-12+.

What are the key properties of (E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid?

(E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid has a molecular weight of 262.32 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid is sourced from PubChem (CID 135262726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135262726 — identifiers, structure, computed properties (public domain)

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