8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one

C25H34O5 — CID 19929973

About 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one

8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one (PubChem CID 19929973) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one.

Molecular Properties

• Compound Name: 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one
• PubChem CID: 19929973
• Molecular Formula: C25H34O5
• Molecular Weight: 414.54 g/mol
• Exact Mass: 414.24
• IUPAC Name: 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one
• SMILES: CC(C)=CCC/C(C)=C/COc1cccc2c(OC(C)C)c(OC(C)C)c(=O)oc12
• InChI: InChI=1S/C25H34O5/c1-16(2)10-8-11-19(7)14-15-27-21-13-9-12-20-22(21)30-25(26)24(29-18(5)6)23(20)28-17(3)4/h9-10,12-14,17-18H,8,11,15H2,1-7H3/b19-14+
• InChIKey: XDWIFLMIQFPSKH-XMHGGMMESA-N
• XLogP: 6.44
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.54
LogP ≤ 5	6.44
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 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one?

The IUPAC name of 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one (CID 19929973) is 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one.

What is the SMILES notation for 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one?

The canonical SMILES for 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one is CC(C)=CCC/C(C)=C/COc1cccc2c(OC(C)C)c(OC(C)C)c(=O)oc12.

What is the InChIKey of 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one?

The InChIKey is XDWIFLMIQFPSKH-XMHGGMMESA-N. The full InChI is InChI=1S/C25H34O5/c1-16(2)10-8-11-19(7)14-15-27-21-13-9-12-20-22(21)30-25(26)24(29-18(5)6)23(20)28-17(3)4/h9-10,12-14,17-18H,8,11,15H2,1-7H3/b19-14+.

What are the key properties of 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one?

8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one has a molecular weight of 414.54 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one is sourced from PubChem (CID 19929973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).