ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid

C20H20O6 — CID 157055154

IUPACethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid
SMILESCCOC(=O)C(=O)c1ccccc1.CCc1ccccc1C(=O)C(=O)O
InChIInChI=1S/2C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8;1-2-7-5-3-4-6-8(7)9(11)10(12)13/h3-7H,2H2,1H3;3-6H,2H2,1H3,(H,12,13)
InChIKeyAAQYNQNZAYTGCK-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.95
Rot. Bonds6

About ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid

ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid (PubChem CID 157055154) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Nameethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid
PubChem CID157055154
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Nameethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid
SMILESCCOC(=O)C(=O)c1ccccc1.CCc1ccccc1C(=O)C(=O)O
InChIInChI=1S/2C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8;1-2-7-5-3-4-6-8(7)9(11)10(12)13/h3-7H,2H2,1H3;3-6H,2H2,1H3,(H,12,13)
InChIKeyAAQYNQNZAYTGCK-UHFFFAOYSA-N
XLogP2.95
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-2-phenylacetate
CID 15349
2-(2-ethylphenyl)-2-oxoacetic acid;hydrate
CID 174608087
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
ethyl 2-oxo-2-(3-phenylphenyl)acetate
CID 42639767
(Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 175832944
2-[2-(bromomethyl)phenyl]-2-oxoacetic acid
CID 18629528
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
ethyl 2-benzoyl-3-ethoxybut-2-enoate
CID 54223445
[(2S)-2-methylbutyl] 2-oxo-2-phenylacetate
CID 156598358

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid?
The IUPAC name of ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid (CID 157055154) is ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid.
What is the SMILES notation for ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid?
The canonical SMILES for ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid is CCOC(=O)C(=O)c1ccccc1.CCc1ccccc1C(=O)C(=O)O.
What is the InChIKey of ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid?
The InChIKey is AAQYNQNZAYTGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8;1-2-7-5-3-4-6-8(7)9(11)10(12)13/h3-7H,2H2,1H3;3-6H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid?
ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid has a molecular weight of 356.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 157055154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).