2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde

C13H18O2 — CID 154998394

IUPAC2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde
SMILESCc1cc(O)c(C(C)(C)C)cc1CC=O
InChIInChI=1S/C13H18O2/c1-9-7-12(15)11(13(2,3)4)8-10(9)5-6-14/h6-8,15H,5H2,1-4H3
InChIKeyHBFKXIBJCYJWNK-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.74
Rot. Bonds2

About 2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde

2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde (PubChem CID 154998394) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde
PubChem CID154998394
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde
SMILESCc1cc(O)c(C(C)(C)C)cc1CC=O
InChIInChI=1S/C13H18O2/c1-9-7-12(15)11(13(2,3)4)8-10(9)5-6-14/h6-8,15H,5H2,1-4H3
InChIKeyHBFKXIBJCYJWNK-UHFFFAOYSA-N
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

2-tert-butyl-4-(3-hydroxypropyl)-5-methylphenol
CID 117318740
2-tert-butyl-4-(2-hydroxypropyl)-5-methylphenol
CID 117318695
2,4-ditert-butyl-5-methylphenol
CID 10346
aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride
CID 158459499
2,4-ditert-butyl-5-methylphenol;titanium
CID 174406764
4-(4-tert-butyl-5-hydroxy-2-methylphenyl)butanoic acid
CID 117379432
2-amino-1-(5-tert-butyl-4-hydroxy-2-methylphenyl)ethanone
CID 117316656
2-tert-butyl-5-methyl-4-[2,3,3-tris(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]phenol
CID 160646007
5-tert-butyl-4-ethyl-2-methylphenol
CID 142192089
4-tert-butyl-6-(hydroxymethyl)benzene-1,3-diol
CID 23345326
2-tert-butyl-5-ethylbenzene-1,4-diol
CID 13097614
2-[2,5-dihydroxy-4-(2-oxoethyl)phenyl]acetaldehyde
CID 166062863

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde?
The IUPAC name of 2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde (CID 154998394) is 2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde.
What is the SMILES notation for 2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde?
The canonical SMILES for 2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde is Cc1cc(O)c(C(C)(C)C)cc1CC=O.
What is the InChIKey of 2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde?
The InChIKey is HBFKXIBJCYJWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-7-12(15)11(13(2,3)4)8-10(9)5-6-14/h6-8,15H,5H2,1-4H3.
What are the key properties of 2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde?
2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde has a molecular weight of 206.28 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde is sourced from PubChem (CID 154998394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).