2-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde

C26H37O3P — CID 88987768

IUPAC2-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde
SMILESCCC(C)C(C)(C)c1cc(C)cc(C(C)(CC)Pc2ccccc2C=O)c1OCO
InChIInChI=1S/C26H37O3P/c1-8-19(4)25(5,6)21-14-18(3)15-22(24(21)29-17-28)26(7,9-2)30-23-13-11-10-12-20(23)16-27/h10-16,19,28,30H,8-9,17H2,1-7H3
InChIKeyPRJRKCFDPDFELS-UHFFFAOYSA-N
MW428.55 g/mol
LogP6.09
Rot. Bonds10

About 2-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde

2-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde (PubChem CID 88987768) has the molecular formula C26H37O3P and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde.

Molecular Properties

Compound Name2-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde
PubChem CID88987768
Molecular FormulaC26H37O3P
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC Name2-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde
SMILESCCC(C)C(C)(C)c1cc(C)cc(C(C)(CC)Pc2ccccc2C=O)c1OCO
InChIInChI=1S/C26H37O3P/c1-8-19(4)25(5,6)21-14-18(3)15-22(24(21)29-17-28)26(7,9-2)30-23-13-11-10-12-20(23)16-27/h10-16,19,28,30H,8-9,17H2,1-7H3
InChIKeyPRJRKCFDPDFELS-UHFFFAOYSA-N
XLogP6.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde?
The IUPAC name of 2-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde (CID 88987768) is 2-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde.
What is the SMILES notation for 2-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde?
The canonical SMILES for 2-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde is CCC(C)C(C)(C)c1cc(C)cc(C(C)(CC)Pc2ccccc2C=O)c1OCO.
What is the InChIKey of 2-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde?
The InChIKey is PRJRKCFDPDFELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37O3P/c1-8-19(4)25(5,6)21-14-18(3)15-22(24(21)29-17-28)26(7,9-2)30-23-13-11-10-12-20(23)16-27/h10-16,19,28,30H,8-9,17H2,1-7H3.
What are the key properties of 2-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde?
2-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde has a molecular weight of 428.55 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2,3-dimethylpentan-2-yl)-2-(hydroxymethoxy)-5-methylphenyl]butan-2-ylphosphanyl]benzaldehyde is sourced from PubChem (CID 88987768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).