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

C25H35NO4 — CID 139717203

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

7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one (PubChem CID 139717203) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one.

Molecular Properties

• Compound Name: 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one
• PubChem CID: 139717203
• Molecular Formula: C25H35NO4
• Molecular Weight: 413.56 g/mol
• Exact Mass: 413.26
• IUPAC Name: 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one
• SMILES: CCCCCCn1c(=O)c(O)c(O)c2ccc(OC/C=C(\C)CCC=C(C)C)cc21
• InChI: InChI=1S/C25H35NO4/c1-5-6-7-8-15-26-22-17-20(12-13-21(22)23(27)24(28)25(26)29)30-16-14-19(4)11-9-10-18(2)3/h10,12-14,17,27-28H,5-9,11,15-16H2,1-4H3/b19-14+
• InChIKey: QJNRBCCETZJDSH-XMHGGMMESA-N
• XLogP: 6.06
• TPSA: 71.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.56
LogP ≤ 5	6.06
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 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one?

The IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one (CID 139717203) is 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one.

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

The canonical SMILES for 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one is CCCCCCn1c(=O)c(O)c(O)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-dihydroxyquinolin-2-one?

The InChIKey is QJNRBCCETZJDSH-XMHGGMMESA-N. The full InChI is InChI=1S/C25H35NO4/c1-5-6-7-8-15-26-22-17-20(12-13-21(22)23(27)24(28)25(26)29)30-16-14-19(4)11-9-10-18(2)3/h10,12-14,17,27-28H,5-9,11,15-16H2,1-4H3/b19-14+.

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

7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one has a molecular weight of 413.56 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 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-dihydroxyquinolin-2-one is sourced from PubChem (CID 139717203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).