4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one

C30H45NO4 — CID 139716979

About 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one

4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one (PubChem CID 139716979) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one.

Molecular Properties

• Compound Name: 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one
• PubChem CID: 139716979
• Molecular Formula: C30H45NO4
• Molecular Weight: 483.69 g/mol
• Exact Mass: 483.33
• IUPAC Name: 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one
• SMILES: CCCCCCOc1c(OCCCC)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2n(C)c1=O
• InChI: InChI=1S/C30H45NO4/c1-7-9-11-12-20-35-29-28(34-19-10-8-2)26-17-16-25(22-27(26)31(6)30(29)32)33-21-18-24(5)15-13-14-23(3)4/h14,16-18,22H,7-13,15,19-21H2,1-6H3/b24-18+
• InChIKey: QPIJECVFUHEDMU-HKOYGPOVSA-N
• XLogP: 7.75
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.69
LogP ≤ 5	7.75
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-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one?

The IUPAC name of 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one (CID 139716979) is 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one.

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

The canonical SMILES for 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one is CCCCCCOc1c(OCCCC)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2n(C)c1=O.

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

The InChIKey is QPIJECVFUHEDMU-HKOYGPOVSA-N. The full InChI is InChI=1S/C30H45NO4/c1-7-9-11-12-20-35-29-28(34-19-10-8-2)26-17-16-25(22-27(26)31(6)30(29)32)33-21-18-24(5)15-13-14-23(3)4/h14,16-18,22H,7-13,15,19-21H2,1-6H3/b24-18+.

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

4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one has a molecular weight of 483.69 g/mol, XLogP of 7.75, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one is sourced from PubChem (CID 139716979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).