[3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate

C36H46O6 — CID 19929364

About [3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate

[3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate (PubChem CID 19929364) has the molecular formula C36H46O6 and a molecular weight of 574.76 g/mol. Its IUPAC name is [3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate.

Molecular Properties

• Compound Name: [3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate
• PubChem CID: 19929364
• Molecular Formula: C36H46O6
• Molecular Weight: 574.76 g/mol
• Exact Mass: 574.33
• IUPAC Name: [3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate
• SMILES: CCCCCCCCCCOc1c(OC(=O)c2ccccc2)c2cccc(OC/C=C(\C)CCC=C(C)C)c2oc1=O
• InChI: InChI=1S/C36H46O6/c1-5-6-7-8-9-10-11-15-25-40-34-33(42-35(37)29-20-13-12-14-21-29)30-22-17-23-31(32(30)41-36(34)38)39-26-24-28(4)19-16-18-27(2)3/h12-14,17-18,20-24H,5-11,15-16,19,25-26H2,1-4H3/b28-24+
• InChIKey: ITQDRWCTBKIISY-ZZIIXHQDSA-N
• XLogP: 9.60
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.76
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate?

The IUPAC name of [3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate (CID 19929364) is [3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate.

What is the SMILES notation for [3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate?

The canonical SMILES for [3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate is CCCCCCCCCCOc1c(OC(=O)c2ccccc2)c2cccc(OC/C=C(\C)CCC=C(C)C)c2oc1=O.

What is the InChIKey of [3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate?

The InChIKey is ITQDRWCTBKIISY-ZZIIXHQDSA-N. The full InChI is InChI=1S/C36H46O6/c1-5-6-7-8-9-10-11-15-25-40-34-33(42-35(37)29-20-13-12-14-21-29)30-22-17-23-31(32(30)41-36(34)38)39-26-24-28(4)19-16-18-27(2)3/h12-14,17-18,20-24H,5-11,15-16,19,25-26H2,1-4H3/b28-24+.

What are the key properties of [3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate?

[3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate has a molecular weight of 574.76 g/mol, XLogP of 9.60, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate is sourced from PubChem (CID 19929364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).