3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-7-octoxy-1-propan-2-ylquinolin-2-one

C31H47NO4 — CID 139718020

About 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-7-octoxy-1-propan-2-ylquinolin-2-one

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-7-octoxy-1-propan-2-ylquinolin-2-one (PubChem CID 139718020) has the molecular formula C31H47NO4 and a molecular weight of 497.72 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-7-octoxy-1-propan-2-ylquinolin-2-one.

Molecular Properties

• Compound Name: 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-7-octoxy-1-propan-2-ylquinolin-2-one
• PubChem CID: 139718020
• Molecular Formula: C31H47NO4
• Molecular Weight: 497.72 g/mol
• Exact Mass: 497.35
• IUPAC Name: 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-7-octoxy-1-propan-2-ylquinolin-2-one
• SMILES: CCCCCCCCOc1ccc2c(OC)c(OC/C=C(\C)CCC=C(C)C)c(=O)n(C(C)C)c2c1
• InChI: InChI=1S/C31H47NO4/c1-8-9-10-11-12-13-20-35-26-17-18-27-28(22-26)32(24(4)5)31(33)30(29(27)34-7)36-21-19-25(6)16-14-15-23(2)3/h15,17-19,22,24H,8-14,16,20-21H2,1-7H3/b25-19+
• InChIKey: UFROREAAUIPYTA-NCELDCMTSA-N
• XLogP: 8.40
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.72
LogP ≤ 5	8.40
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 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-7-octoxy-1-propan-2-ylquinolin-2-one?

The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-7-octoxy-1-propan-2-ylquinolin-2-one (CID 139718020) is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-7-octoxy-1-propan-2-ylquinolin-2-one.

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

The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-7-octoxy-1-propan-2-ylquinolin-2-one is CCCCCCCCOc1ccc2c(OC)c(OC/C=C(\C)CCC=C(C)C)c(=O)n(C(C)C)c2c1.

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

The InChIKey is UFROREAAUIPYTA-NCELDCMTSA-N. The full InChI is InChI=1S/C31H47NO4/c1-8-9-10-11-12-13-20-35-26-17-18-27-28(22-26)32(24(4)5)31(33)30(29(27)34-7)36-21-19-25(6)16-14-15-23(2)3/h15,17-19,22,24H,8-14,16,20-21H2,1-7H3/b25-19+.

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

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-7-octoxy-1-propan-2-ylquinolin-2-one has a molecular weight of 497.72 g/mol, XLogP of 8.40, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-7-octoxy-1-propan-2-ylquinolin-2-one is sourced from PubChem (CID 139718020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).