ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate

C13H16O3 — CID 116924381

IUPACethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
SMILESCCOC(=O)C(=O)c1ccc(C)c(C)c1C
InChIInChI=1S/C13H16O3/c1-5-16-13(15)12(14)11-7-6-8(2)9(3)10(11)4/h6-7H,5H2,1-4H3
InChIKeyRKZSAGAYSOALQS-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.36
Rot. Bonds3

About ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate

ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate (PubChem CID 116924381) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
PubChem CID116924381
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
SMILESCCOC(=O)C(=O)c1ccc(C)c(C)c1C
InChIInChI=1S/C13H16O3/c1-5-16-13(15)12(14)11-7-6-8(2)9(3)10(11)4/h6-7H,5H2,1-4H3
InChIKeyRKZSAGAYSOALQS-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-3-[[2-oxo-2-(2,3,4-trimethylphenyl)acetyl]oxymethyl]-2-propan-2-ylpentyl] 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 175697703
ethyl 2-(2,3-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552544
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
ethyl 2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-oxoacetate
CID 117442405
ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
CID 117466629
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
CID 83391198
ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate
CID 82553694
1-(2,3,4-trimethylphenyl)propan-1-one
CID 19901190
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
ethyl 2-(2-methyl-4-methylsulfanylphenyl)-2-oxoacetate
CID 117349385
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
CID 91658503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate?
The IUPAC name of ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate (CID 116924381) is ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate is CCOC(=O)C(=O)c1ccc(C)c(C)c1C.
What is the InChIKey of ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate?
The InChIKey is RKZSAGAYSOALQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-5-16-13(15)12(14)11-7-6-8(2)9(3)10(11)4/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate?
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate has a molecular weight of 220.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate is sourced from PubChem (CID 116924381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).