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

C11H13ClO3 — CID 84792444

IUPAC2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid
SMILESCc1cc(Cl)c(C)c(C(C)C(=O)O)c1O
InChIInChI=1S/C11H13ClO3/c1-5-4-8(12)6(2)9(10(5)13)7(3)11(14)15/h4,7,13H,1-3H3,(H,14,15)
InChIKeyYTZITYDFRCFGJG-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.85
Rot. Bonds2

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

2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid (PubChem CID 84792444) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid
PubChem CID84792444
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid
SMILESCc1cc(Cl)c(C)c(C(C)C(=O)O)c1O
InChIInChI=1S/C11H13ClO3/c1-5-4-8(12)6(2)9(10(5)13)7(3)11(14)15/h4,7,13H,1-3H3,(H,14,15)
InChIKeyYTZITYDFRCFGJG-UHFFFAOYSA-N
XLogP2.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid
CID 84801808
2-(3-chloro-4-hydroxy-5-methylphenyl)propanoic acid
CID 84783600
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117329357
2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117425370
2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid
CID 117308570
(2R)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 54026726
2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)propanoic acid
CID 117321884
2-(2-chloro-6-ethyl-4-methylphenyl)propanoic acid
CID 69441994
2-(2-chloro-6-hydroxyphenyl)propanoic acid
CID 84733802
4-chloro-3-(1-hydroxypropan-2-yl)-2,6-dimethylphenol
CID 117306028
2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid
CID 117394923
1-(4-chloro-2-hydroxy-3,6-dimethylphenyl)ethanone
CID 82607397

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid?
The IUPAC name of 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid (CID 84792444) is 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid.
What is the SMILES notation for 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid?
The canonical SMILES for 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid is Cc1cc(Cl)c(C)c(C(C)C(=O)O)c1O.
What is the InChIKey of 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid?
The InChIKey is YTZITYDFRCFGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-5-4-8(12)6(2)9(10(5)13)7(3)11(14)15/h4,7,13H,1-3H3,(H,14,15).
What are the key properties of 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid?
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid has a molecular weight of 228.67 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid is sourced from PubChem (CID 84792444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).