3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one

C39H54O5 — CID 22854151

About 3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one

3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one (PubChem CID 22854151) has the molecular formula C39H54O5 and a molecular weight of 602.86 g/mol. Its IUPAC name is 3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one.

Molecular Properties

• Compound Name: 3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
• PubChem CID: 22854151
• Molecular Formula: C39H54O5
• Molecular Weight: 602.86 g/mol
• Exact Mass: 602.40
• IUPAC Name: 3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
• SMILES: CC(C)=CCC/C(C)=C/COc1ccc2c(OC/C=C(\C)CCC=C(C)C)c(OC/C=C(\C)CCC=C(C)C)c(=O)oc2c1
• InChI: InChI=1S/C39H54O5/c1-28(2)13-10-16-31(7)21-24-41-34-19-20-35-36(27-34)44-39(40)38(43-26-23-33(9)18-12-15-30(5)6)37(35)42-25-22-32(8)17-11-14-29(3)4/h13-15,19-23,27H,10-12,16-18,24-26H2,1-9H3/b31-21+,32-22+,33-23+
• InChIKey: DNRGJFMAKDEPCK-PUDZBMOJSA-N
• XLogP: 11.01
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.86
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one?

The IUPAC name of 3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one (CID 22854151) is 3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one.

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

The canonical SMILES for 3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one is CC(C)=CCC/C(C)=C/COc1ccc2c(OC/C=C(\C)CCC=C(C)C)c(OC/C=C(\C)CCC=C(C)C)c(=O)oc2c1.

What is the InChIKey of 3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one?

The InChIKey is DNRGJFMAKDEPCK-PUDZBMOJSA-N. The full InChI is InChI=1S/C39H54O5/c1-28(2)13-10-16-31(7)21-24-41-34-19-20-35-36(27-34)44-39(40)38(43-26-23-33(9)18-12-15-30(5)6)37(35)42-25-22-32(8)17-11-14-29(3)4/h13-15,19-23,27H,10-12,16-18,24-26H2,1-9H3/b31-21+,32-22+,33-23+.

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

3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one has a molecular weight of 602.86 g/mol, XLogP of 11.01, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one is sourced from PubChem (CID 22854151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).