3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid

C12H14O4 — CID 13329815

IUPAC3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid
SMILESCCOC(=O)C(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-3-16-11(15)12(2,10(13)14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,13,14)
InChIKeyRDKPEKUJILTPNU-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.59
Rot. Bonds4

About 3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid

3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid (PubChem CID 13329815) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid
PubChem CID13329815
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid
SMILESCCOC(=O)C(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-3-16-11(15)12(2,10(13)14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,13,14)
InChIKeyRDKPEKUJILTPNU-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid (CID 13329815) is 3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid is CCOC(=O)C(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid?
The InChIKey is RDKPEKUJILTPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-16-11(15)12(2,10(13)14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid?
3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methyl-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 13329815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).