2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid

C12H14O4 — CID 131852163

IUPAC2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccccc1C(=O)CC(C)(O)C(=O)O
InChIInChI=1S/C12H14O4/c1-8-5-3-4-6-9(8)10(13)7-12(2,16)11(14)15/h3-6,16H,7H2,1-2H3,(H,14,15)
InChIKeyXUMUVYSDRNEYKD-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.40
Rot. Bonds4

About 2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid

2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid (PubChem CID 131852163) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid
PubChem CID131852163
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccccc1C(=O)CC(C)(O)C(=O)O
InChIInChI=1S/C12H14O4/c1-8-5-3-4-6-9(8)10(13)7-12(2,16)11(14)15/h3-6,16H,7H2,1-2H3,(H,14,15)
InChIKeyXUMUVYSDRNEYKD-UHFFFAOYSA-N
XLogP1.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
CID 175767043
2-hydroxy-2-methyl-3-(2-methylanilino)propanoic acid
CID 104643822
8-(2-methylphenyl)-8-oxooctanoic acid
CID 24726897
1-(2-methylphenyl)-4-phenylbutan-1-one
CID 62621150
1,2-bis(2-methylphenyl)ethanone
CID 11345119
3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172550
2-hydroxy-3-[(2-hydroxy-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 66172396
3-(2-methylphenyl)-3-oxopropanal
CID 15648082
1-(2-methylphenyl)-2-methylsulfanylethanone
CID 14815227
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
bis(2-methylbenzoic acid);hydrate
CID 69398343

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid (CID 131852163) is 2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid is Cc1ccccc1C(=O)CC(C)(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid?
The InChIKey is XUMUVYSDRNEYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8-5-3-4-6-9(8)10(13)7-12(2,16)11(14)15/h3-6,16H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid?
2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 131852163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).