4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde

C21H27O2P — CID 174395790

IUPAC4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde
SMILESCCCCCCOP(c1ccccc1)c1cc(C)c(C=O)c(C)c1
InChIInChI=1S/C21H27O2P/c1-4-5-6-10-13-23-24(19-11-8-7-9-12-19)20-14-17(2)21(16-22)18(3)15-20/h7-9,11-12,14-16H,4-6,10,13H2,1-3H3
InChIKeyWDUDWDCFVGPOQA-UHFFFAOYSA-N
MW342.42 g/mol
LogP5.06
Rot. Bonds9

About 4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde

4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde (PubChem CID 174395790) has the molecular formula C21H27O2P and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde
PubChem CID174395790
Molecular FormulaC21H27O2P
Molecular Weight342.42 g/mol
Exact Mass342.17
IUPAC Name4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde
SMILESCCCCCCOP(c1ccccc1)c1cc(C)c(C=O)c(C)c1
InChIInChI=1S/C21H27O2P/c1-4-5-6-10-13-23-24(19-11-8-7-9-12-19)20-14-17(2)21(16-22)18(3)15-20/h7-9,11-12,14-16H,4-6,10,13H2,1-3H3
InChIKeyWDUDWDCFVGPOQA-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxy-4-[phenyl(propoxy)phosphanyl]benzaldehyde
CID 90687309
heptoxy(phenyl)phosphinous acid
CID 12959801
ethoxy-hexoxy-phenylphosphane
CID 154163043
butoxy-bis(2-methylphenyl)phosphane
CID 175546633
2-heptoxynaphthalene-1-carbaldehyde
CID 43505602
3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde
CID 164548433
3-formyl-2-tetradecoxyindole-1-carboxylic acid
CID 170943333
didodecoxy(phenylsulfanyl)phosphane
CID 169021421
4-(N-tetradecoxyanilino)benzaldehyde
CID 174322421
2,6-dimethoxy-4-[methoxy(phenyl)phosphanyl]benzaldehyde
CID 91083738
1,1'-biphenyl;ethyl hexyl hydrogen phosphite
CID 67071902
2-hexoxy-6-hydroxybenzaldehyde
CID 153494115

Frequently Asked Questions

What is the IUPAC name of 4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde?
The IUPAC name of 4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde (CID 174395790) is 4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde.
What is the SMILES notation for 4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde?
The canonical SMILES for 4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde is CCCCCCOP(c1ccccc1)c1cc(C)c(C=O)c(C)c1.
What is the InChIKey of 4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde?
The InChIKey is WDUDWDCFVGPOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27O2P/c1-4-5-6-10-13-23-24(19-11-8-7-9-12-19)20-14-17(2)21(16-22)18(3)15-20/h7-9,11-12,14-16H,4-6,10,13H2,1-3H3.
What are the key properties of 4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde?
4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde has a molecular weight of 342.42 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hexoxy(phenyl)phosphanyl]-2,6-dimethylbenzaldehyde is sourced from PubChem (CID 174395790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).