2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol

C25H34O2S — CID 167430943

About 2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol

2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol (PubChem CID 167430943) has the molecular formula C25H34O2S and a molecular weight of 398.61 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol.

Molecular Properties

• Compound Name: 2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol
• PubChem CID: 167430943
• Molecular Formula: C25H34O2S
• Molecular Weight: 398.61 g/mol
• Exact Mass: 398.23
• IUPAC Name: 2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol
• SMILES: CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1-c1cccs1
• InChI: InChI=1S/C25H34O2S/c1-5-6-7-12-20-17-22(26)21(15-14-19(4)11-8-10-18(2)3)25(27)24(20)23-13-9-16-28-23/h9-10,13-14,16-17,26-27H,5-8,11-12,15H2,1-4H3
• InChIKey: SLHXHKGAUFQKKY-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.61
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol?

The IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol (CID 167430943) is 2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol.

What is the SMILES notation for 2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol?

The canonical SMILES for 2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol is CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1-c1cccs1.

What is the InChIKey of 2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol?

The InChIKey is SLHXHKGAUFQKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O2S/c1-5-6-7-12-20-17-22(26)21(15-14-19(4)11-8-10-18(2)3)25(27)24(20)23-13-9-16-28-23/h9-10,13-14,16-17,26-27H,5-8,11-12,15H2,1-4H3.

What are the key properties of 2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol?

2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol has a molecular weight of 398.61 g/mol, XLogP of 7.79, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol is sourced from PubChem (CID 167430943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).