4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde

C23H32O2 — CID 5365920

About 4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde

4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde (PubChem CID 5365920) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
• PubChem CID: 5365920
• Molecular Formula: C23H32O2
• Molecular Weight: 340.51 g/mol
• Exact Mass: 340.24
• IUPAC Name: 4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
• SMILES: COc1ccc(C=O)cc1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C23H32O2/c1-18(2)8-6-9-19(3)10-7-11-20(4)12-14-22-16-21(17-24)13-15-23(22)25-5/h8,10,12-13,15-17H,6-7,9,11,14H2,1-5H3/b19-10+,20-12+
• InChIKey: CDYYOLJZZYKIIN-FIOGTWENSA-N
• XLogP: 6.47
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	340.51
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde?

The IUPAC name of 4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde (CID 5365920) is 4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde.

What is the SMILES notation for 4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde?

The canonical SMILES for 4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde is COc1ccc(C=O)cc1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.

What is the InChIKey of 4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde?

The InChIKey is CDYYOLJZZYKIIN-FIOGTWENSA-N. The full InChI is InChI=1S/C23H32O2/c1-18(2)8-6-9-19(3)10-7-11-20(4)12-14-22-16-21(17-24)13-15-23(22)25-5/h8,10,12-13,15-17H,6-7,9,11,14H2,1-5H3/b19-10+,20-12+.

What are the key properties of 4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde?

4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde has a molecular weight of 340.51 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde is sourced from PubChem (CID 5365920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).