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

C31H47O3P — CID 89356589

IUPAC2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde
SMILESCCCCCC(CC)(Pc1ccccc1C=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC
InChIInChI=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
InChIKeyBSZLSHINXIMJDC-UHFFFAOYSA-N
MW498.69 g/mol
LogP8.27
Rot. Bonds12

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 Name2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde
PubChem CID89356589
Molecular FormulaC31H47O3P
Molecular Weight498.69 g/mol
Exact Mass498.33
IUPAC Name2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde
SMILESCCCCCC(CC)(Pc1ccccc1C=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC
InChIInChI=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
InChIKeyBSZLSHINXIMJDC-UHFFFAOYSA-N
XLogP8.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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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).