4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid

C21H25FO2 — CID 13489919

About 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid

4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid (PubChem CID 13489919) has the molecular formula C21H25FO2 and a molecular weight of 328.43 g/mol. Its IUPAC name is 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
• PubChem CID: 13489919
• Molecular Formula: C21H25FO2
• Molecular Weight: 328.43 g/mol
• Exact Mass: 328.18
• IUPAC Name: 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
• SMILES: CC1=C(/C=C/C(C)=C(\F)c2ccc(C(=O)O)cc2)C(C)(C)CCC1
• InChI: InChI=1S/C21H25FO2/c1-14-6-5-13-21(3,4)18(14)12-7-15(2)19(22)16-8-10-17(11-9-16)20(23)24/h7-12H,5-6,13H2,1-4H3,(H,23,24)/b12-7+,19-15-
• InChIKey: JNVNIQZEQPKSMF-VNTZDZIASA-N
• XLogP: 6.17
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	328.43
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid?

The IUPAC name of 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid (CID 13489919) is 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid.

What is the SMILES notation for 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid?

The canonical SMILES for 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid is CC1=C(/C=C/C(C)=C(\F)c2ccc(C(=O)O)cc2)C(C)(C)CCC1.

What is the InChIKey of 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid?

The InChIKey is JNVNIQZEQPKSMF-VNTZDZIASA-N. The full InChI is InChI=1S/C21H25FO2/c1-14-6-5-13-21(3,4)18(14)12-7-15(2)19(22)16-8-10-17(11-9-16)20(23)24/h7-12H,5-6,13H2,1-4H3,(H,23,24)/b12-7+,19-15-.

What are the key properties of 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid?

4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid has a molecular weight of 328.43 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid is sourced from PubChem (CID 13489919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).