4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one

C28H38O5 — CID 54489043

About 4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one

4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one (PubChem CID 54489043) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one.

Molecular Properties

• Compound Name: 4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one
• PubChem CID: 54489043
• Molecular Formula: C28H38O5
• Molecular Weight: 454.61 g/mol
• Exact Mass: 454.27
• IUPAC Name: 4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one
• SMILES: CCC=CCCOc1c(OCC=C(C)CCC=C(C)C)c2cccc(OC(C)C)c2oc1=O
• InChI: InChI=1S/C28H38O5/c1-7-8-9-10-18-30-27-26(31-19-17-22(6)14-11-13-20(2)3)23-15-12-16-24(32-21(4)5)25(23)33-28(27)29/h8-9,12-13,15-17,21H,7,10-11,14,18-19H2,1-6H3
• InChIKey: XUKYPULTTXIGTI-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.61
LogP ≤ 5	7.39
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': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one?

The IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one (CID 54489043) is 4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one.

What is the SMILES notation for 4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one?

The canonical SMILES for 4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one is CCC=CCCOc1c(OCC=C(C)CCC=C(C)C)c2cccc(OC(C)C)c2oc1=O.

What is the InChIKey of 4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one?

The InChIKey is XUKYPULTTXIGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5/c1-7-8-9-10-18-30-27-26(31-19-17-22(6)14-11-13-20(2)3)23-15-12-16-24(32-21(4)5)25(23)33-28(27)29/h8-9,12-13,15-17,21H,7,10-11,14,18-19H2,1-6H3.

What are the key properties of 4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one?

4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one has a molecular weight of 454.61 g/mol, XLogP of 7.39, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one is sourced from PubChem (CID 54489043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).