3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid

C12H12O5 — CID 83391198

IUPAC3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
SMILESCCOC(=O)C(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H12O5/c1-3-17-12(16)10(13)9-6-8(11(14)15)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyDCDXTVBJRVYJJJ-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.44
Rot. Bonds4

About 3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid

3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid (PubChem CID 83391198) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
PubChem CID83391198
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
SMILESCCOC(=O)C(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H12O5/c1-3-17-12(16)10(13)9-6-8(11(14)15)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyDCDXTVBJRVYJJJ-UHFFFAOYSA-N
XLogP1.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid
CID 117388254
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate
CID 117358575
ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate
CID 82553694
5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid
CID 117423954
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054
ethyl 2-(2-methyl-4-methylsulfanylphenyl)-2-oxoacetate
CID 117349385
ethyl 2-oxo-2-phenylacetate
CID 15349

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid?
The IUPAC name of 3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid (CID 83391198) is 3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid is CCOC(=O)C(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid?
The InChIKey is DCDXTVBJRVYJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-3-17-12(16)10(13)9-6-8(11(14)15)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid?
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid is sourced from PubChem (CID 83391198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).