2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid

C11H12O4 — CID 87741445

IUPAC2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(O)c(C=O)c1
InChIInChI=1S/C11H12O4/c1-11(2,10(14)15)8-3-4-9(13)7(5-8)6-12/h3-6,13H,1-2H3,(H,14,15)
InChIKeyCSKKEUWJMCWGDG-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.57
Rot. Bonds3

About 2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid

2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid (PubChem CID 87741445) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
PubChem CID87741445
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(O)c(C=O)c1
InChIInChI=1S/C11H12O4/c1-11(2,10(14)15)8-3-4-9(13)7(5-8)6-12/h3-6,13H,1-2H3,(H,14,15)
InChIKeyCSKKEUWJMCWGDG-UHFFFAOYSA-N
XLogP1.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-formylbenzoic acid
CID 170900961
2-hydroxy-5-[1,2,2-tris(3-formyl-4-hydroxyphenyl)ethenyl]benzaldehyde
CID 146013313
methyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate
CID 171865314
2-[3-hydroxy-4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoic acid
CID 91077027
3-(2-carboxypropan-2-yl)benzoic acid
CID 19965411
2-methyl-2-[4-(2-oxoethyl)phenyl]propanoic acid
CID 141497215
5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride
CID 166641780
2-methyl-2-(2-methyl-1-benzothiophen-5-yl)propanoic acid
CID 117204626
2-hydroxy-5-sulfanylbenzaldehyde
CID 90836240
2-hydroxy-5-(2-oxopropyl)benzaldehyde
CID 130776393
4-tert-butyl-2-(3-hydroxyprop-1-enyl)phenol
CID 169453803
2-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
CID 83745278

Frequently Asked Questions

What is the IUPAC name of 2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid (CID 87741445) is 2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(O)c(C=O)c1.
What is the InChIKey of 2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid?
The InChIKey is CSKKEUWJMCWGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-11(2,10(14)15)8-3-4-9(13)7(5-8)6-12/h3-6,13H,1-2H3,(H,14,15).
What are the key properties of 2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid?
2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 87741445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).