3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid

C12H15ClO3 — CID 84801780

IUPAC3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid
SMILESCc1cc(CC(C)C(=O)O)c(C)c(O)c1Cl
InChIInChI=1S/C12H15ClO3/c1-6-4-9(5-7(2)12(15)16)8(3)11(14)10(6)13/h4,7,14H,5H2,1-3H3,(H,15,16)
InChIKeyZUMLGINULZXKGV-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.93
Rot. Bonds3

About 3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid

3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid (PubChem CID 84801780) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid
PubChem CID84801780
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid
SMILESCc1cc(CC(C)C(=O)O)c(C)c(O)c1Cl
InChIInChI=1S/C12H15ClO3/c1-6-4-9(5-7(2)12(15)16)8(3)11(14)10(6)13/h4,7,14H,5H2,1-3H3,(H,15,16)
InChIKeyZUMLGINULZXKGV-UHFFFAOYSA-N
XLogP2.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 84700683
3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid
CID 131600841
3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid
CID 115112855
2-chloro-5-(hydroxymethyl)-3,6-dimethylphenol
CID 84770210
3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid
CID 84781211
2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid
CID 84801805
3-(4-chloro-2-hydroxyphenyl)-2-methylpropanoic acid
CID 131365879
3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methylpropanoic acid
CID 83903983
3-(4-chloro-3-methylphenyl)-2-methylpropanoic acid
CID 83703696
3-(3,4,5,6,7,8-hexamethylnaphthalen-2-yl)-2-methylpropanoic acid
CID 59872938
3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid
CID 117357352
2-methyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117394355

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid (CID 84801780) is 3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid is Cc1cc(CC(C)C(=O)O)c(C)c(O)c1Cl.
What is the InChIKey of 3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid?
The InChIKey is ZUMLGINULZXKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-6-4-9(5-7(2)12(15)16)8(3)11(14)10(6)13/h4,7,14H,5H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid?
3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid has a molecular weight of 242.70 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 84801780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).