3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid

C13H18O3 — CID 79304600

IUPAC3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid
SMILESCc1ccc(C(C)C(C)(O)C(=O)O)cc1C
InChIInChI=1S/C13H18O3/c1-8-5-6-11(7-9(8)2)10(3)13(4,16)12(14)15/h5-7,10,16H,1-4H3,(H,14,15)
InChIKeyIOQBFLKLWMQEFG-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.24
Rot. Bonds3

About 3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid

3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid (PubChem CID 79304600) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid
PubChem CID79304600
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid
SMILESCc1ccc(C(C)C(C)(O)C(=O)O)cc1C
InChIInChI=1S/C13H18O3/c1-8-5-6-11(7-9(8)2)10(3)13(4,16)12(14)15/h5-7,10,16H,1-4H3,(H,14,15)
InChIKeyIOQBFLKLWMQEFG-UHFFFAOYSA-N
XLogP2.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)-2-hydroxy-2-methylbutanoic acid
CID 79303766
2-(3,4-dimethylphenyl)-3-methylbutanoic acid
CID 12604022
3-(3,4-dimethylphenyl)-2-methylbutanoic acid
CID 79729840
2-[1-(3,4-dimethylphenyl)ethyl-ethylamino]-2-methylpropanoic acid
CID 65062015
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
4-(dimethylamino)-4-(3,4-dimethylphenyl)-2,2-dimethylbutanoic acid
CID 116908309
ethyl 2-[1-(3,4-dimethylphenyl)ethyl]-2-hydroxypentanoate
CID 83050862
2-(3,4-dimethylphenyl)-2,2-difluoroacetic acid
CID 39058323
2-(3,4-dimethylphenyl)-2-methoxyacetic acid
CID 83224323
2-[1-(3-fluoro-4-methylphenyl)ethyl]-2-hydroxypentanoic acid
CID 83050855
1,2-dimethyl-4-propan-2-ylbenzene;ethane
CID 142019921
3-hydroxy-3-(2-methyl-5-propan-2-ylphenyl)butanoic acid
CID 82476446

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid (CID 79304600) is 3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid is Cc1ccc(C(C)C(C)(O)C(=O)O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid?
The InChIKey is IOQBFLKLWMQEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8-5-6-11(7-9(8)2)10(3)13(4,16)12(14)15/h5-7,10,16H,1-4H3,(H,14,15).
What are the key properties of 3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid?
3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid is sourced from PubChem (CID 79304600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).