2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde

C22H28O2 — CID 158772141

IUPAC2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde
SMILESCC(C)(C)c1cc(C(C=O)c2ccccc2O)cc(C(C)(C)C)c1
InChIInChI=1S/C22H28O2/c1-21(2,3)16-11-15(12-17(13-16)22(4,5)6)19(14-23)18-9-7-8-10-20(18)24/h7-14,19,24H,1-6H3
InChIKeyYQWBCAOJCKPAIE-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.32
Rot. Bonds3

About 2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde

2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde (PubChem CID 158772141) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde
PubChem CID158772141
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde
SMILESCC(C)(C)c1cc(C(C=O)c2ccccc2O)cc(C(C)(C)C)c1
InChIInChI=1S/C22H28O2/c1-21(2,3)16-11-15(12-17(13-16)22(4,5)6)19(14-23)18-9-7-8-10-20(18)24/h7-14,19,24H,1-6H3
InChIKeyYQWBCAOJCKPAIE-UHFFFAOYSA-N
XLogP5.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde?
The IUPAC name of 2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde (CID 158772141) is 2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde.
What is the SMILES notation for 2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde?
The canonical SMILES for 2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde is CC(C)(C)c1cc(C(C=O)c2ccccc2O)cc(C(C)(C)C)c1.
What is the InChIKey of 2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde?
The InChIKey is YQWBCAOJCKPAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-21(2,3)16-11-15(12-17(13-16)22(4,5)6)19(14-23)18-9-7-8-10-20(18)24/h7-14,19,24H,1-6H3.
What are the key properties of 2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde?
2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde has a molecular weight of 324.46 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butylphenyl)-2-(2-hydroxyphenyl)acetaldehyde is sourced from PubChem (CID 158772141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).