5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde

C29H42O2 — CID 102018966

IUPAC5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde
SMILESCC(C)(C)c1cc(C=O)c(O)c(-c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c1
InChIInChI=1S/C29H42O2/c1-26(2,3)19-13-18(17-30)25(31)21(14-19)24-22(28(7,8)9)15-20(27(4,5)6)16-23(24)29(10,11)12/h13-17,31H,1-12H3
InChIKeyYSLXMIPPDSKNHP-UHFFFAOYSA-N
MW422.65 g/mol
LogP8.06
Rot. Bonds2

About 5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde

5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde (PubChem CID 102018966) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is 5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde.

Molecular Properties

Compound Name5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde
PubChem CID102018966
Molecular FormulaC29H42O2
Molecular Weight422.65 g/mol
Exact Mass422.32
IUPAC Name5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde
SMILESCC(C)(C)c1cc(C=O)c(O)c(-c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c1
InChIInChI=1S/C29H42O2/c1-26(2,3)19-13-18(17-30)25(31)21(14-19)24-22(28(7,8)9)15-20(27(4,5)6)16-23(24)29(10,11)12/h13-17,31H,1-12H3
InChIKeyYSLXMIPPDSKNHP-UHFFFAOYSA-N
XLogP8.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-3-(2,6-dimethoxyphenyl)-2-hydroxybenzaldehyde
CID 15501148
3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde
CID 86718721
5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)benzaldehyde
CID 86722291
3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxybenzaldehyde
CID 11050253
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
4,5-ditert-butyl-2,3-dihydroxybenzaldehyde
CID 171118062
CID 172985467
CID 172985467
3-tert-butyl-2-hydroxy-5-[3,6,8-tris(3-tert-butyl-5-formyl-4-hydroxyphenyl)pyren-1-yl]benzaldehyde
CID 141450138
2,4-ditert-butyl-6-hydroxybenzaldehyde
CID 12815585
5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde
CID 136866248
5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde
CID 10965619
1-(2,4-ditert-butyl-6-hydroxyphenyl)naphthalene-2-carbaldehyde
CID 15418880

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde?
The IUPAC name of 5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde (CID 102018966) is 5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde.
What is the SMILES notation for 5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde?
The canonical SMILES for 5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde is CC(C)(C)c1cc(C=O)c(O)c(-c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c1.
What is the InChIKey of 5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde?
The InChIKey is YSLXMIPPDSKNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O2/c1-26(2,3)19-13-18(17-30)25(31)21(14-19)24-22(28(7,8)9)15-20(27(4,5)6)16-23(24)29(10,11)12/h13-17,31H,1-12H3.
What are the key properties of 5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde?
5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde has a molecular weight of 422.65 g/mol, XLogP of 8.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde is sourced from PubChem (CID 102018966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).