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

C28H38O5 — CID 19929746

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

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one (PubChem CID 19929746) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one.

Molecular Properties

• Compound Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one
• PubChem CID: 19929746
• Molecular Formula: C28H38O5
• Molecular Weight: 454.61 g/mol
• Exact Mass: 454.27
• IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one
• SMILES: CC/C=C/CCOc1ccc2c(OC/C=C(\C)CCC=C(C)C)c(OC(C)C)c(=O)oc2c1
• InChI: InChI=1S/C28H38O5/c1-7-8-9-10-17-30-23-14-15-24-25(19-23)33-28(29)27(32-21(4)5)26(24)31-18-16-22(6)13-11-12-20(2)3/h8-9,12,14-16,19,21H,7,10-11,13,17-18H2,1-6H3/b9-8+,22-16+
• InChIKey: HEWHVNGXPKXZJF-XEBHLSMGSA-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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one?

The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one (CID 19929746) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one.

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

The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one is CC/C=C/CCOc1ccc2c(OC/C=C(\C)CCC=C(C)C)c(OC(C)C)c(=O)oc2c1.

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

The InChIKey is HEWHVNGXPKXZJF-XEBHLSMGSA-N. The full InChI is InChI=1S/C28H38O5/c1-7-8-9-10-17-30-23-14-15-24-25(19-23)33-28(29)27(32-21(4)5)26(24)31-18-16-22(6)13-11-12-20(2)3/h8-9,12,14-16,19,21H,7,10-11,13,17-18H2,1-6H3/b9-8+,22-16+.

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

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one is sourced from PubChem (CID 19929746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).