2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid

C12H14O3 — CID 117294721

IUPAC2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid
SMILESCCc1cc(C)c(C)c(C(=O)C(=O)O)c1
InChIInChI=1S/C12H14O3/c1-4-9-5-7(2)8(3)10(6-9)11(13)12(14)15/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyAUDKZTYMYBLLHF-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.13
Rot. Bonds3

About 2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid

2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid (PubChem CID 117294721) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid
PubChem CID117294721
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid
SMILESCCc1cc(C)c(C)c(C(=O)C(=O)O)c1
InChIInChI=1S/C12H14O3/c1-4-9-5-7(2)8(3)10(6-9)11(13)12(14)15/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyAUDKZTYMYBLLHF-UHFFFAOYSA-N
XLogP2.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.13
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

2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetic acid
CID 117322086
ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate
CID 156721369
3-(5-ethyl-2,3-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 117341037
2-(3-ethyl-2,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid
CID 24973282
2-amino-3-(5-ethyl-2,3-dimethylphenyl)propanoic acid
CID 117316222
5-ethyl-1,3-dimethylindole-7-carboxylic acid
CID 83946143
methyl 5-(2-hydroxyethyl)-2,3-dimethylbenzoate
CID 66956173
2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid
CID 82286864
1-(5-ethyl-2,3-dimethylphenyl)cyclohexane-1-carboxylic acid
CID 117405451
4-ethyl-2,6-dimethylphenol;methane
CID 159618487
ethane;4-ethyl-2,6-dimethylphenol
CID 143343408
5-ethyl-2,3-dimethylbenzenesulfonamide
CID 58109757

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid (CID 117294721) is 2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid is CCc1cc(C)c(C)c(C(=O)C(=O)O)c1.
What is the InChIKey of 2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid?
The InChIKey is AUDKZTYMYBLLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-4-9-5-7(2)8(3)10(6-9)11(13)12(14)15/h5-6H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid?
2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid has a molecular weight of 206.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117294721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).