3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid

C12H14O4 — CID 103974778

IUPAC3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1ccccc1C
InChIInChI=1S/C12H14O4/c1-3-16-12(15)10(11(13)14)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3,(H,13,14)
InChIKeyWMVYNTFMFWZFAR-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.73
Rot. Bonds4

About 3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid

3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid (PubChem CID 103974778) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
PubChem CID103974778
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1ccccc1C
InChIInChI=1S/C12H14O4/c1-3-16-12(15)10(11(13)14)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3,(H,13,14)
InChIKeyWMVYNTFMFWZFAR-UHFFFAOYSA-N
XLogP1.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate
CID 12946319
ethyl 2-(2-methylphenyl)-3-oxopropanoate
CID 13330266
diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 3-oxo-2-phenylpentanoate
CID 57306037
ditert-butyl 2-(2-methylphenyl)propanedioate
CID 11120338
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
CID 140981315
potassium;2,3-bis(2-bromophenyl)butanedioic acid;diethyl 2,3-bis(2-bromophenyl)butanedioate;hydroxide
CID 159333671
diethyl 2-(2-cyanophenyl)propanedioate
CID 13050091

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid (CID 103974778) is 3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid is CCOC(=O)C(C(=O)O)c1ccccc1C.
What is the InChIKey of 3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid?
The InChIKey is WMVYNTFMFWZFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-16-12(15)10(11(13)14)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid?
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 103974778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).