2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde

C23H30O3 — CID 22685837

IUPAC2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde
SMILESCC(C)(C)c1ccc(OCCOc2ccccc2C=O)c(C(C)(C)C)c1
InChIInChI=1S/C23H30O3/c1-22(2,3)18-11-12-21(19(15-18)23(4,5)6)26-14-13-25-20-10-8-7-9-17(20)16-24/h7-12,15-16H,13-14H2,1-6H3
InChIKeyZWDBMCZECGOSQI-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.55
Rot. Bonds6

About 2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde

2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde (PubChem CID 22685837) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde
PubChem CID22685837
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde
SMILESCC(C)(C)c1ccc(OCCOc2ccccc2C=O)c(C(C)(C)C)c1
InChIInChI=1S/C23H30O3/c1-22(2,3)18-11-12-21(19(15-18)23(4,5)6)26-14-13-25-20-10-8-7-9-17(20)16-24/h7-12,15-16H,13-14H2,1-6H3
InChIKeyZWDBMCZECGOSQI-UHFFFAOYSA-N
XLogP5.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.55
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'}

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Related Compounds

2-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]benzaldehyde
CID 20988456
2-[(4-tert-butylphenyl)methoxy]benzaldehyde
CID 22359834
2-(2-tert-butyl-4-ethylphenoxy)benzaldehyde
CID 28514995
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
N-[2-(2,4-ditert-butylphenoxy)ethyl]prop-2-en-1-amine
CID 63506868
3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde
CID 22683798
N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline
CID 54798140
N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800763
2-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 103033818
2,4-ditert-butyl-1-[2-(1-methoxyethoxy)ethoxy]benzene
CID 20728990
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-5-chlorobenzaldehyde
CID 22687213
2-(2-hydroxy-2-methylpropoxy)benzaldehyde
CID 60884222

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde?
The IUPAC name of 2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde (CID 22685837) is 2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde?
The canonical SMILES for 2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde is CC(C)(C)c1ccc(OCCOc2ccccc2C=O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde?
The InChIKey is ZWDBMCZECGOSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-22(2,3)18-11-12-21(19(15-18)23(4,5)6)26-14-13-25-20-10-8-7-9-17(20)16-24/h7-12,15-16H,13-14H2,1-6H3.
What are the key properties of 2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde?
2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde has a molecular weight of 354.49 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 22685837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).