5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

C26H34O4S — CID 24998432

About 5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 24998432) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is 5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 24998432
• Molecular Formula: C26H34O4S
• Molecular Weight: 442.62 g/mol
• Exact Mass: 442.22
• IUPAC Name: 5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
• SMILES: CCCCC[C@H](O)c1ccc(C2=C(CO)CCC2CCCc2ccc(C(=O)O)s2)cc1
• InChI: InChI=1S/C26H34O4S/c1-2-3-4-8-23(28)18-9-11-20(12-10-18)25-19(13-14-21(25)17-27)6-5-7-22-15-16-24(31-22)26(29)30/h9-12,15-16,19,23,27-28H,2-8,13-14,17H2,1H3,(H,29,30)/t19?,23-/m0/s1
• InChIKey: QAUDZXQUXQZXMX-BVHINDKJSA-N
• XLogP: 6.24
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.62
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (CID 24998432) is 5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is CCCCC[C@H](O)c1ccc(C2=C(CO)CCC2CCCc2ccc(C(=O)O)s2)cc1.

What is the InChIKey of 5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

The InChIKey is QAUDZXQUXQZXMX-BVHINDKJSA-N. The full InChI is InChI=1S/C26H34O4S/c1-2-3-4-8-23(28)18-9-11-20(12-10-18)25-19(13-14-21(25)17-27)6-5-7-22-15-16-24(31-22)26(29)30/h9-12,15-16,19,23,27-28H,2-8,13-14,17H2,1H3,(H,29,30)/t19?,23-/m0/s1.

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

5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 442.62 g/mol, XLogP of 6.24, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 24998432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).