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

C30H45NO4 — CID 139718538

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

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-3-octoxy-1-propan-2-ylquinolin-2-one (PubChem CID 139718538) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-3-octoxy-1-propan-2-ylquinolin-2-one.

Molecular Properties

• Compound Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-3-octoxy-1-propan-2-ylquinolin-2-one
• PubChem CID: 139718538
• Molecular Formula: C30H45NO4
• Molecular Weight: 483.69 g/mol
• Exact Mass: 483.33
• IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-3-octoxy-1-propan-2-ylquinolin-2-one
• SMILES: CCCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(O)cc2n(C(C)C)c1=O
• InChI: InChI=1S/C30H45NO4/c1-7-8-9-10-11-12-19-34-29-28(35-20-18-24(6)15-13-14-22(2)3)26-17-16-25(32)21-27(26)31(23(4)5)30(29)33/h14,16-18,21,23,32H,7-13,15,19-20H2,1-6H3/b24-18+
• InChIKey: DSCJTROTIFFZNX-HKOYGPOVSA-N
• XLogP: 8.10
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.69
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
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-hydroxy-3-octoxy-1-propan-2-ylquinolin-2-one?

The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-3-octoxy-1-propan-2-ylquinolin-2-one (CID 139718538) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-3-octoxy-1-propan-2-ylquinolin-2-one.

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

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

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

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

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

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-3-octoxy-1-propan-2-ylquinolin-2-one has a molecular weight of 483.69 g/mol, XLogP of 8.10, 15 rotatable bonds, 1 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-hydroxy-3-octoxy-1-propan-2-ylquinolin-2-one is sourced from PubChem (CID 139718538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).