4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol

C29H36O2S — CID 167430906

About 4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol

4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol (PubChem CID 167430906) has the molecular formula C29H36O2S and a molecular weight of 448.67 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol.

Molecular Properties

• Compound Name: 4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
• PubChem CID: 167430906
• Molecular Formula: C29H36O2S
• Molecular Weight: 448.67 g/mol
• Exact Mass: 448.24
• IUPAC Name: 4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
• SMILES: CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1-c1cc2ccccc2s1
• InChI: InChI=1S/C29H36O2S/c1-5-6-7-14-23-18-25(30)24(17-16-21(4)12-10-11-20(2)3)29(31)28(23)27-19-22-13-8-9-15-26(22)32-27/h8-9,11,13,15-16,18-19,30-31H,5-7,10,12,14,17H2,1-4H3
• InChIKey: KNQJYXNRILQPIP-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.67
LogP ≤ 5	8.95
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 4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?

The IUPAC name of 4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol (CID 167430906) is 4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol.

What is the SMILES notation for 4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?

The canonical SMILES for 4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1-c1cc2ccccc2s1.

What is the InChIKey of 4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?

The InChIKey is KNQJYXNRILQPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O2S/c1-5-6-7-14-23-18-25(30)24(17-16-21(4)12-10-11-20(2)3)29(31)28(23)27-19-22-13-8-9-15-26(22)32-27/h8-9,11,13,15-16,18-19,30-31H,5-7,10,12,14,17H2,1-4H3.

What are the key properties of 4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?

4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol has a molecular weight of 448.67 g/mol, XLogP of 8.95, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 167430906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).