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

C26H34O5 — CID 19929733

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

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one (PubChem CID 19929733) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one.

Molecular Properties

• Compound Name: 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one
• PubChem CID: 19929733
• Molecular Formula: C26H34O5
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.24
• IUPAC Name: 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one
• SMILES: CC/C=C/CCOc1c(OC/C=C(\C)CCC=C(C)C)c(=O)oc2cc(OC)ccc12
• InChI: InChI=1S/C26H34O5/c1-6-7-8-9-16-29-24-22-14-13-21(28-5)18-23(22)31-26(27)25(24)30-17-15-20(4)12-10-11-19(2)3/h7-8,11,13-15,18H,6,9-10,12,16-17H2,1-5H3/b8-7+,20-15+
• InChIKey: XQZNPKMLXHUMBP-JWVVLAAESA-N
• XLogP: 6.61
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	6.61
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 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one?

The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one (CID 19929733) is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one.

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

The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one is CC/C=C/CCOc1c(OC/C=C(\C)CCC=C(C)C)c(=O)oc2cc(OC)ccc12.

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

The InChIKey is XQZNPKMLXHUMBP-JWVVLAAESA-N. The full InChI is InChI=1S/C26H34O5/c1-6-7-8-9-16-29-24-22-14-13-21(28-5)18-23(22)31-26(27)25(24)30-17-15-20(4)12-10-11-19(2)3/h7-8,11,13-15,18H,6,9-10,12,16-17H2,1-5H3/b8-7+,20-15+.

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

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one has a molecular weight of 426.55 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one is sourced from PubChem (CID 19929733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).