7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one

C27H39NO4 — CID 139717384

About 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one

7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one (PubChem CID 139717384) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one.

Molecular Properties

• Compound Name: 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one
• PubChem CID: 139717384
• Molecular Formula: C27H39NO4
• Molecular Weight: 441.61 g/mol
• Exact Mass: 441.29
• IUPAC Name: 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one
• SMILES: CCCCCCn1c(=O)c(OC)c(OC)c2ccc(OC/C=C(\C)CCC=C(C)C)cc21
• InChI: InChI=1S/C27H39NO4/c1-7-8-9-10-17-28-24-19-22(32-18-16-21(4)13-11-12-20(2)3)14-15-23(24)25(30-5)26(31-6)27(28)29/h12,14-16,19H,7-11,13,17-18H2,1-6H3/b21-16+
• InChIKey: GAPYZWLAICZMBK-LTGZKZEYSA-N
• XLogP: 6.67
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.61
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
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 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one?

The IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one (CID 139717384) is 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one.

What is the SMILES notation for 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one?

The canonical SMILES for 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one is CCCCCCn1c(=O)c(OC)c(OC)c2ccc(OC/C=C(\C)CCC=C(C)C)cc21.

What is the InChIKey of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one?

The InChIKey is GAPYZWLAICZMBK-LTGZKZEYSA-N. The full InChI is InChI=1S/C27H39NO4/c1-7-8-9-10-17-28-24-19-22(32-18-16-21(4)13-11-12-20(2)3)14-15-23(24)25(30-5)26(31-6)27(28)29/h12,14-16,19H,7-11,13,17-18H2,1-6H3/b21-16+.

What are the key properties of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one?

7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one has a molecular weight of 441.61 g/mol, XLogP of 6.67, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one is sourced from PubChem (CID 139717384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).