2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde

C31H47O3P — CID 89356589

About 2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde

2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde (PubChem CID 89356589) has the molecular formula C31H47O3P and a molecular weight of 498.69 g/mol. Its IUPAC name is 2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde.

Molecular Properties

• Compound Name: 2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde
• PubChem CID: 89356589
• Molecular Formula: C31H47O3P
• Molecular Weight: 498.69 g/mol
• Exact Mass: 498.33
• IUPAC Name: 2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde
• SMILES: CCCCCC(CC)(Pc1ccccc1C=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC
• InChI: InChI=1S/C31H47O3P/c1-10-12-15-18-31(11-2,35-27-17-14-13-16-23(27)21-32)26-20-24(29(3,4)5)19-25(30(6,7)8)28(26)34-22-33-9/h13-14,16-17,19-21,35H,10-12,15,18,22H2,1-9H3
• InChIKey: BSZLSHINXIMJDC-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.69
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde?

The IUPAC name of 2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde (CID 89356589) is 2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde.

What is the SMILES notation for 2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde?

The canonical SMILES for 2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde is CCCCCC(CC)(Pc1ccccc1C=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC.

What is the InChIKey of 2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde?

The InChIKey is BSZLSHINXIMJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47O3P/c1-10-12-15-18-31(11-2,35-27-17-14-13-16-23(27)21-32)26-20-24(29(3,4)5)19-25(30(6,7)8)28(26)34-22-33-9/h13-14,16-17,19-21,35H,10-12,15,18,22H2,1-9H3.

What are the key properties of 2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde?

2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde has a molecular weight of 498.69 g/mol, XLogP of 8.27, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde is sourced from PubChem (CID 89356589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).