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

C24H31FO2 — CID 173420073

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

3-ethyl-4-[2-ethyl-1-fluoro-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid (PubChem CID 173420073) has the molecular formula C24H31FO2 and a molecular weight of 370.51 g/mol. Its IUPAC name is 3-ethyl-4-[2-ethyl-1-fluoro-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid.

Molecular Properties

• Compound Name: 3-ethyl-4-[2-ethyl-1-fluoro-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
• PubChem CID: 173420073
• Molecular Formula: C24H31FO2
• Molecular Weight: 370.51 g/mol
• Exact Mass: 370.23
• IUPAC Name: 3-ethyl-4-[2-ethyl-1-fluoro-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
• SMILES: C=C(C(CC)=C(F)c1ccc(C(=O)O)cc1CC)C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C24H31FO2/c1-7-17-14-18(23(26)27)11-12-20(17)22(25)19(8-2)16(4)21-15(3)10-9-13-24(21,5)6/h11-12,14H,4,7-10,13H2,1-3,5-6H3,(H,26,27)
• InChIKey: ZANVHEJCPZGENG-UHFFFAOYSA-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-[2-ethyl-1-fluoro-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid?

The IUPAC name of 3-ethyl-4-[2-ethyl-1-fluoro-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid (CID 173420073) is 3-ethyl-4-[2-ethyl-1-fluoro-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid.

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

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

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

The InChIKey is ZANVHEJCPZGENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FO2/c1-7-17-14-18(23(26)27)11-12-20(17)22(25)19(8-2)16(4)21-15(3)10-9-13-24(21,5)6/h11-12,14H,4,7-10,13H2,1-3,5-6H3,(H,26,27).

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

3-ethyl-4-[2-ethyl-1-fluoro-3-(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-[2-ethyl-1-fluoro-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid is sourced from PubChem (CID 173420073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).