3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde

C22H28O3 — CID 86587844

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H28O3/c1-21(2,3)17-11-15(12-18(20(17)24)22(4,5)6)16-10-14(13-23)8-9-19(16)25-7/h8-13,24H,1-7H3
InChIKeyLVWLGWXSCNBOFN-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.48
Rot. Bonds3

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde

3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde (PubChem CID 86587844) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde
PubChem CID86587844
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H28O3/c1-21(2,3)17-11-15(12-18(20(17)24)22(4,5)6)16-10-14(13-23)8-9-19(16)25-7/h8-13,24H,1-7H3
InChIKeyLVWLGWXSCNBOFN-UHFFFAOYSA-N
XLogP5.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde (CID 86587844) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde is COc1ccc(C=O)cc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde?
The InChIKey is LVWLGWXSCNBOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-21(2,3)17-11-15(12-18(20(17)24)22(4,5)6)16-10-14(13-23)8-9-19(16)25-7/h8-13,24H,1-7H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde has a molecular weight of 340.46 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde is sourced from PubChem (CID 86587844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).