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

C12H14O3 — CID 57302764

IUPAC4-(2,4-dimethylphenyl)-2-oxobutanoic acid
SMILESCc1ccc(CCC(=O)C(=O)O)c(C)c1
InChIInChI=1S/C12H14O3/c1-8-3-4-10(9(2)7-8)5-6-11(13)12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyWNILAYSQFJPMSI-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.89
Rot. Bonds4

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

4-(2,4-dimethylphenyl)-2-oxobutanoic acid (PubChem CID 57302764) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-2-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-2-oxobutanoic acid
PubChem CID57302764
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4-(2,4-dimethylphenyl)-2-oxobutanoic acid
SMILESCc1ccc(CCC(=O)C(=O)O)c(C)c1
InChIInChI=1S/C12H14O3/c1-8-3-4-10(9(2)7-8)5-6-11(13)12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyWNILAYSQFJPMSI-UHFFFAOYSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
1-amino-4-(2,4-dimethylphenyl)butan-2-one
CID 82281462
2-(2,4-dimethylphenyl)ethyl-methylcarbamic acid
CID 115171227
3-(2,4-dimethylphenyl)propanehydrazide
CID 116843444
6-(2,4-dimethylphenyl)-2-methylhexan-3-one
CID 83928031
2-(2,4-dimethylphenyl)ethyl carbamate
CID 123427544
2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid
CID 119209194
(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 97324500
4-(3-methylphenyl)-2-oxobutanoic acid
CID 82185755
1-cyclohexyl-3-(2,4-dimethylphenyl)propan-1-one
CID 24726322
N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide
CID 52832632
N'-[3-(2,4-dimethylphenyl)propanoyl]-3-methylbutanehydrazide
CID 37012024

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-2-oxobutanoic acid?
The IUPAC name of 4-(2,4-dimethylphenyl)-2-oxobutanoic acid (CID 57302764) is 4-(2,4-dimethylphenyl)-2-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-2-oxobutanoic acid?
The canonical SMILES for 4-(2,4-dimethylphenyl)-2-oxobutanoic acid is Cc1ccc(CCC(=O)C(=O)O)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-2-oxobutanoic acid?
The InChIKey is WNILAYSQFJPMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-3-4-10(9(2)7-8)5-6-11(13)12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 4-(2,4-dimethylphenyl)-2-oxobutanoic acid?
4-(2,4-dimethylphenyl)-2-oxobutanoic acid has a molecular weight of 206.24 g/mol, XLogP of 1.89, 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-oxobutanoic acid is sourced from PubChem (CID 57302764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).