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

C11H12O4 — CID 2729903

IUPAC3-ethoxy-3-oxo-2-phenylpropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H12O4/c1-2-15-11(14)9(10(12)13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13)
InChIKeyINQWZSLKTMTMSK-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.42
Rot. Bonds4

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

3-ethoxy-3-oxo-2-phenylpropanoic acid (PubChem CID 2729903) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-oxo-2-phenylpropanoic acid
PubChem CID2729903
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name3-ethoxy-3-oxo-2-phenylpropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H12O4/c1-2-15-11(14)9(10(12)13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13)
InChIKeyINQWZSLKTMTMSK-UHFFFAOYSA-N
XLogP1.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.42
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-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 3-ethoxy-3-oxo-2-phenylpropanoic acid (CID 2729903) is 3-ethoxy-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 3-ethoxy-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 3-ethoxy-3-oxo-2-phenylpropanoic acid is CCOC(=O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 3-ethoxy-3-oxo-2-phenylpropanoic acid?
The InChIKey is INQWZSLKTMTMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-2-15-11(14)9(10(12)13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13).
What are the key properties of 3-ethoxy-3-oxo-2-phenylpropanoic acid?
3-ethoxy-3-oxo-2-phenylpropanoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 2729903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).