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

C24H31FO2 — CID 88703841

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

3-ethyl-4-[(1Z,3E)-2-ethyl-1-fluoro-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid (PubChem CID 88703841) has the molecular formula C24H31FO2 and a molecular weight of 370.51 g/mol. Its IUPAC name is 3-ethyl-4-[(1Z,3E)-2-ethyl-1-fluoro-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid.

Molecular Properties

• Compound Name: 3-ethyl-4-[(1Z,3E)-2-ethyl-1-fluoro-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
• PubChem CID: 88703841
• Molecular Formula: C24H31FO2
• Molecular Weight: 370.51 g/mol
• Exact Mass: 370.23
• IUPAC Name: 3-ethyl-4-[(1Z,3E)-2-ethyl-1-fluoro-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
• SMILES: CCC(/C=C/C1=C(C)CCCC1(C)C)=C(/F)c1ccc(C(=O)O)cc1CC
• InChI: InChI=1S/C24H31FO2/c1-6-17(11-13-21-16(3)9-8-14-24(21,4)5)22(25)20-12-10-19(23(26)27)15-18(20)7-2/h10-13,15H,6-9,14H2,1-5H3,(H,26,27)/b13-11+,22-17-
• InChIKey: JVWPVVRZVMKIJL-CPWAXOMVSA-N
• XLogP: 7.12
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.51
LogP ≤ 5	7.12
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 3-ethyl-4-[(1Z,3E)-2-ethyl-1-fluoro-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid?

The IUPAC name of 3-ethyl-4-[(1Z,3E)-2-ethyl-1-fluoro-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid (CID 88703841) is 3-ethyl-4-[(1Z,3E)-2-ethyl-1-fluoro-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid.

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

The canonical SMILES for 3-ethyl-4-[(1Z,3E)-2-ethyl-1-fluoro-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid is CCC(/C=C/C1=C(C)CCCC1(C)C)=C(/F)c1ccc(C(=O)O)cc1CC.

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

The InChIKey is JVWPVVRZVMKIJL-CPWAXOMVSA-N. The full InChI is InChI=1S/C24H31FO2/c1-6-17(11-13-21-16(3)9-8-14-24(21,4)5)22(25)20-12-10-19(23(26)27)15-18(20)7-2/h10-13,15H,6-9,14H2,1-5H3,(H,26,27)/b13-11+,22-17-.

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

3-ethyl-4-[(1Z,3E)-2-ethyl-1-fluoro-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid has a molecular weight of 370.51 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-4-[(1Z,3E)-2-ethyl-1-fluoro-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid is sourced from PubChem (CID 88703841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).