2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid

C10H9ClO4 — CID 117329357

IUPAC2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid
SMILESCc1cc(Cl)c(C)c(C(=O)C(=O)O)c1O
InChIInChI=1S/C10H9ClO4/c1-4-3-6(11)5(2)7(8(4)12)9(13)10(14)15/h3,12H,1-2H3,(H,14,15)
InChIKeyFAMOLONDYMLWOZ-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.93
Rot. Bonds2

About 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid

2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid (PubChem CID 117329357) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid
PubChem CID117329357
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid
SMILESCc1cc(Cl)c(C)c(C(=O)C(=O)O)c1O
InChIInChI=1S/C10H9ClO4/c1-4-3-6(11)5(2)7(8(4)12)9(13)10(14)15/h3,12H,1-2H3,(H,14,15)
InChIKeyFAMOLONDYMLWOZ-UHFFFAOYSA-N
XLogP1.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid
CID 117337074
2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid
CID 117394923
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117358565
1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one
CID 82266653
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid
CID 84792444
1-(4-chloro-2-hydroxy-3,6-dimethylphenyl)ethanone
CID 82607397
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid
CID 84801808
2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid
CID 117425126
2-hydroxy-3,5,6-trimethylbenzoic acid
CID 23352517
1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82266664
2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetic acid
CID 117305831
1-(6-chloro-3-hydroxy-2,4-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117425446

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid (CID 117329357) is 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid is Cc1cc(Cl)c(C)c(C(=O)C(=O)O)c1O.
What is the InChIKey of 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid?
The InChIKey is FAMOLONDYMLWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c1-4-3-6(11)5(2)7(8(4)12)9(13)10(14)15/h3,12H,1-2H3,(H,14,15).
What are the key properties of 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid?
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid has a molecular weight of 228.63 g/mol, XLogP of 1.93, 2 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-3,6-dimethylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117329357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).