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

C12H16O3 — CID 131600841

IUPAC3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid
SMILESCc1cc(O)c(CC(C)C(=O)O)cc1C
InChIInChI=1S/C12H16O3/c1-7-4-10(5-9(3)12(14)15)11(13)6-8(7)2/h4,6,9,13H,5H2,1-3H3,(H,14,15)
InChIKeyWBJDALXRAHRZJK-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.27
Rot. Bonds3

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

3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid (PubChem CID 131600841) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid
PubChem CID131600841
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid
SMILESCc1cc(O)c(CC(C)C(=O)O)cc1C
InChIInChI=1S/C12H16O3/c1-7-4-10(5-9(3)12(14)15)11(13)6-8(7)2/h4,6,9,13H,5H2,1-3H3,(H,14,15)
InChIKeyWBJDALXRAHRZJK-UHFFFAOYSA-N
XLogP2.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 117321917
3-(4-hydroxy-5-methoxy-2-methylphenyl)-2-methylpropanoic acid
CID 105423407
3-(2-fluoro-5-hydroxy-3-methylphenyl)-2-methylpropanoic acid
CID 117302913
3-(2,5-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117307767
3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid
CID 84781211
3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 84801780
3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methylpropanoic acid
CID 83903983
3-(4-chloro-2-hydroxyphenyl)-2-methylpropanoic acid
CID 131365879
3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid
CID 117357352
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 84700683
3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117325705

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid (CID 131600841) is 3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid is Cc1cc(O)c(CC(C)C(=O)O)cc1C.
What is the InChIKey of 3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid?
The InChIKey is WBJDALXRAHRZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-4-10(5-9(3)12(14)15)11(13)6-8(7)2/h4,6,9,13H,5H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid?
3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 131600841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).