ethyl 2-oxo-2-phenylacetate

C10H10O3 — CID 15349

IUPACethyl 2-oxo-2-phenylacetate
SMILESCCOC(=O)C(=O)c1ccccc1
InChIInChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyQKLCQKPAECHXCQ-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.43
Rot. Bonds3

About ethyl 2-oxo-2-phenylacetate

ethyl 2-oxo-2-phenylacetate (PubChem CID 15349) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is ethyl 2-oxo-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-phenylacetate
PubChem CID15349
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Nameethyl 2-oxo-2-phenylacetate
SMILESCCOC(=O)C(=O)c1ccccc1
InChIInChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyQKLCQKPAECHXCQ-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-oxo-2-(3-phenylphenyl)acetate
CID 42639767
ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid
CID 157055154
[(2S)-2-methylbutyl] 2-oxo-2-phenylacetate
CID 156598358
ethyl 2-benzoyl-3-ethoxybut-2-enoate
CID 54223445
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
3-(2-oxo-2-phenylacetyl)oxypropyl 2-oxo-2-phenylacetate
CID 71201170
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-phenylacetate?
The IUPAC name of ethyl 2-oxo-2-phenylacetate (CID 15349) is ethyl 2-oxo-2-phenylacetate.
What is the SMILES notation for ethyl 2-oxo-2-phenylacetate?
The canonical SMILES for ethyl 2-oxo-2-phenylacetate is CCOC(=O)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-oxo-2-phenylacetate?
The InChIKey is QKLCQKPAECHXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-oxo-2-phenylacetate?
ethyl 2-oxo-2-phenylacetate has a molecular weight of 178.19 g/mol, XLogP of 1.43, 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-phenylacetate is sourced from PubChem (CID 15349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).