8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid

C25H34O6 — CID 156751550

About 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid

8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid (PubChem CID 156751550) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid
• PubChem CID: 156751550
• Molecular Formula: C25H34O6
• Molecular Weight: 430.54 g/mol
• Exact Mass: 430.24
• IUPAC Name: 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid
• SMILES: CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c2c1C(=O)OC(C)(C(=O)O)O2
• InChI: InChI=1S/C25H34O6/c1-6-7-8-12-18-15-20(26)19(14-13-17(4)11-9-10-16(2)3)22-21(18)23(27)31-25(5,30-22)24(28)29/h10,13,15,26H,6-9,11-12,14H2,1-5H3,(H,28,29)
• InChIKey: OWMCWNHCKQNXGO-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.54
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid?

The IUPAC name of 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid (CID 156751550) is 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid.

What is the SMILES notation for 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid?

The canonical SMILES for 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid is CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c2c1C(=O)OC(C)(C(=O)O)O2.

What is the InChIKey of 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid?

The InChIKey is OWMCWNHCKQNXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O6/c1-6-7-8-12-18-15-20(26)19(14-13-17(4)11-9-10-16(2)3)22-21(18)23(27)31-25(5,30-22)24(28)29/h10,13,15,26H,6-9,11-12,14H2,1-5H3,(H,28,29).

What are the key properties of 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid?

8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid has a molecular weight of 430.54 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid is sourced from PubChem (CID 156751550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).