4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid

C14H18O3 — CID 79414229

IUPAC4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C(C)C(C)C(=O)O)c(C)c1
InChIInChI=1S/C14H18O3/c1-8-5-6-12(9(2)7-8)13(15)10(3)11(4)14(16)17/h5-7,10-11H,1-4H3,(H,16,17)
InChIKeyAZNDFIUCKOALRY-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.84
Rot. Bonds4

About 4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid

4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 79414229) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID79414229
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C(C)C(C)C(=O)O)c(C)c1
InChIInChI=1S/C14H18O3/c1-8-5-6-12(9(2)7-8)13(15)10(3)11(4)14(16)17/h5-7,10-11H,1-4H3,(H,16,17)
InChIKeyAZNDFIUCKOALRY-UHFFFAOYSA-N
XLogP2.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414908
2-(tert-butylamino)-1-(2,4-dimethylphenyl)propan-1-one
CID 82100526
2-[1-(2,4-dimethylphenyl)ethylidene]propanedioic acid
CID 90311592
(2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one
CID 94723808
1-(2,4-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 171323393
4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414571
2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid
CID 13476437
1-(2,4-dimethylphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826723
N-ethyl-N,2,4-trimethylbenzamide
CID 59887663
3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918241
2,4-dimethyl-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 94665510
3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one
CID 116612404

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid (CID 79414229) is 4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid is Cc1ccc(C(=O)C(C)C(C)C(=O)O)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is AZNDFIUCKOALRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-5-6-12(9(2)7-8)13(15)10(3)11(4)14(16)17/h5-7,10-11H,1-4H3,(H,16,17).
What are the key properties of 4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid?
4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 234.29 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 79414229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).