2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid

C12H13ClO4 — CID 117394923

IUPAC2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid
SMILESCc1c(Cl)cc(C(C)C)c(O)c1C(=O)C(=O)O
InChIInChI=1S/C12H13ClO4/c1-5(2)7-4-8(13)6(3)9(10(7)14)11(15)12(16)17/h4-5,14H,1-3H3,(H,16,17)
InChIKeyMWUQDYCCKMLMAZ-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.74
Rot. Bonds3

About 2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid

2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid (PubChem CID 117394923) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid
PubChem CID117394923
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid
SMILESCc1c(Cl)cc(C(C)C)c(O)c1C(=O)C(=O)O
InChIInChI=1S/C12H13ClO4/c1-5(2)7-4-8(13)6(3)9(10(7)14)11(15)12(16)17/h4-5,14H,1-3H3,(H,16,17)
InChIKeyMWUQDYCCKMLMAZ-UHFFFAOYSA-N
XLogP2.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid 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-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid
CID 117484747
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117329357
2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid
CID 117337074
1-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 117425405
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117358565
5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenol
CID 84680663
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid
CID 84792444
2-(1-aminocyclobutyl)-4-chloro-3-methyl-6-propan-2-ylphenol
CID 117387590
2,6-dimethyl-3,5-di(propan-2-yl)benzoic acid
CID 29039
2-chloro-6-propan-2-ylbenzene-1,4-diol
CID 170276425
4-chloro-3-methyl-2-morpholin-2-yl-6-propan-2-ylphenol
CID 117427567
1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one
CID 82266653

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid (CID 117394923) is 2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid is Cc1c(Cl)cc(C(C)C)c(O)c1C(=O)C(=O)O.
What is the InChIKey of 2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid?
The InChIKey is MWUQDYCCKMLMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-5(2)7-4-8(13)6(3)9(10(7)14)11(15)12(16)17/h4-5,14H,1-3H3,(H,16,17).
What are the key properties of 2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid?
2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid has a molecular weight of 256.68 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117394923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).