5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid

C28H39NO6 — CID 162913158

About 5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid

5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid (PubChem CID 162913158) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid
• PubChem CID: 162913158
• Molecular Formula: C28H39NO6
• Molecular Weight: 485.62 g/mol
• Exact Mass: 485.28
• IUPAC Name: 5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid
• SMILES: CCCCCCCC=CC=CC(=O)CCc1c(O)c2c(c(C(=O)O)c1O)C(=O)N(CCC(C)C)C2
• InChI: InChI=1S/C28H39NO6/c1-4-5-6-7-8-9-10-11-12-13-20(30)14-15-21-25(31)22-18-29(17-16-19(2)3)27(33)23(22)24(26(21)32)28(34)35/h10-13,19,31-32H,4-9,14-18H2,1-3H3,(H,34,35)
• InChIKey: MTRQOGAXJIIUAW-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 115.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.62
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid?

The IUPAC name of 5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid (CID 162913158) is 5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid.

What is the SMILES notation for 5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid?

The canonical SMILES for 5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid is CCCCCCCC=CC=CC(=O)CCc1c(O)c2c(c(C(=O)O)c1O)C(=O)N(CCC(C)C)C2.

What is the InChIKey of 5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid?

The InChIKey is MTRQOGAXJIIUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO6/c1-4-5-6-7-8-9-10-11-12-13-20(30)14-15-21-25(31)22-18-29(17-16-19(2)3)27(33)23(22)24(26(21)32)28(34)35/h10-13,19,31-32H,4-9,14-18H2,1-3H3,(H,34,35).

What are the key properties of 5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid?

5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid has a molecular weight of 485.62 g/mol, XLogP of 5.77, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-(3-methylbutyl)-3-oxo-6-(3-oxotetradeca-4,6-dienyl)-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 162913158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).