4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one

C29H43NO4 — CID 139717813

About 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one (PubChem CID 139717813) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one.

Molecular Properties

• Compound Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one
• PubChem CID: 139717813
• Molecular Formula: C29H43NO4
• Molecular Weight: 469.67 g/mol
• Exact Mass: 469.32
• IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one
• SMILES: CCCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(OC)cc2n(C)c1=O
• InChI: InChI=1S/C29H43NO4/c1-7-8-9-10-11-12-19-33-28-27(34-20-18-23(4)15-13-14-22(2)3)25-17-16-24(32-6)21-26(25)30(5)29(28)31/h14,16-18,21H,7-13,15,19-20H2,1-6H3/b23-18+
• InChIKey: UJDQVTQGVJCRRF-PTGBLXJZSA-N
• XLogP: 7.36
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.67
LogP ≤ 5	7.36
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 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one?

The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one (CID 139717813) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one.

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

The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one is CCCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(OC)cc2n(C)c1=O.

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

The InChIKey is UJDQVTQGVJCRRF-PTGBLXJZSA-N. The full InChI is InChI=1S/C29H43NO4/c1-7-8-9-10-11-12-19-33-28-27(34-20-18-23(4)15-13-14-22(2)3)25-17-16-24(32-6)21-26(25)30(5)29(28)31/h14,16-18,21H,7-13,15,19-20H2,1-6H3/b23-18+.

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

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one has a molecular weight of 469.67 g/mol, XLogP of 7.36, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one is sourced from PubChem (CID 139717813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).