4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-1-octyl-3-prop-2-enoxyquinolin-2-one

C30H43NO4 — CID 139718328

About 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-1-octyl-3-prop-2-enoxyquinolin-2-one

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-1-octyl-3-prop-2-enoxyquinolin-2-one (PubChem CID 139718328) has the molecular formula C30H43NO4 and a molecular weight of 481.68 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-1-octyl-3-prop-2-enoxyquinolin-2-one.

Molecular Properties

• Compound Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-1-octyl-3-prop-2-enoxyquinolin-2-one
• PubChem CID: 139718328
• Molecular Formula: C30H43NO4
• Molecular Weight: 481.68 g/mol
• Exact Mass: 481.32
• IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-1-octyl-3-prop-2-enoxyquinolin-2-one
• SMILES: C=CCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(O)cc2n(CCCCCCCC)c1=O
• InChI: InChI=1S/C30H43NO4/c1-6-8-9-10-11-12-19-31-27-22-25(32)16-17-26(27)28(29(30(31)33)34-20-7-2)35-21-18-24(5)15-13-14-23(3)4/h7,14,16-18,22,32H,2,6,8-13,15,19-21H2,1,3-5H3/b24-18+
• InChIKey: RNJXNZNVMBDXSI-HKOYGPOVSA-N
• XLogP: 7.70
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.68
LogP ≤ 5	7.70
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-1-octyl-3-prop-2-enoxyquinolin-2-one?

The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-1-octyl-3-prop-2-enoxyquinolin-2-one (CID 139718328) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-1-octyl-3-prop-2-enoxyquinolin-2-one.

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

The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-1-octyl-3-prop-2-enoxyquinolin-2-one is C=CCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(O)cc2n(CCCCCCCC)c1=O.

What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-1-octyl-3-prop-2-enoxyquinolin-2-one?

The InChIKey is RNJXNZNVMBDXSI-HKOYGPOVSA-N. The full InChI is InChI=1S/C30H43NO4/c1-6-8-9-10-11-12-19-31-27-22-25(32)16-17-26(27)28(29(30(31)33)34-20-7-2)35-21-18-24(5)15-13-14-23(3)4/h7,14,16-18,22,32H,2,6,8-13,15,19-21H2,1,3-5H3/b24-18+.

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

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-1-octyl-3-prop-2-enoxyquinolin-2-one has a molecular weight of 481.68 g/mol, XLogP of 7.70, 16 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-1-octyl-3-prop-2-enoxyquinolin-2-one is sourced from PubChem (CID 139718328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).