5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

C33H36O2S — CID 144752358

About 5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 144752358) has the molecular formula C33H36O2S and a molecular weight of 496.72 g/mol. Its IUPAC name is 5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 144752358
• Molecular Formula: C33H36O2S
• Molecular Weight: 496.72 g/mol
• Exact Mass: 496.24
• IUPAC Name: 5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
• SMILES: CCCCCCc1ccc(C2=C(C#Cc3ccccc3)CCC2CCCc2ccc(C(=O)O)s2)cc1
• InChI: InChI=1S/C33H36O2S/c1-2-3-4-6-12-26-16-19-28(20-17-26)32-27(13-9-14-30-23-24-31(36-30)33(34)35)21-22-29(32)18-15-25-10-7-5-8-11-25/h5,7-8,10-11,16-17,19-20,23-24,27H,2-4,6,9,12-14,21-22H2,1H3,(H,34,35)
• InChIKey: ADNGACKBEHWAAV-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.72
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (CID 144752358) is 5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is CCCCCCc1ccc(C2=C(C#Cc3ccccc3)CCC2CCCc2ccc(C(=O)O)s2)cc1.

What is the InChIKey of 5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

The InChIKey is ADNGACKBEHWAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O2S/c1-2-3-4-6-12-26-16-19-28(20-17-26)32-27(13-9-14-30-23-24-31(36-30)33(34)35)21-22-29(32)18-15-25-10-7-5-8-11-25/h5,7-8,10-11,16-17,19-20,23-24,27H,2-4,6,9,12-14,21-22H2,1H3,(H,34,35).

What are the key properties of 5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 496.72 g/mol, XLogP of 8.81, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(4-hexylphenyl)-3-(2-phenylethynyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 144752358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).