ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate

C13H16O5 — CID 15048899

IUPACethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(OC)(OC)C(=O)c1ccccc1
InChIInChI=1S/C13H16O5/c1-4-18-12(15)13(16-2,17-3)11(14)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyUVLHVOLSVZIDSG-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.42
Rot. Bonds6

About ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate

ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate (PubChem CID 15048899) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
PubChem CID15048899
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(OC)(OC)C(=O)c1ccccc1
InChIInChI=1S/C13H16O5/c1-4-18-12(15)13(16-2,17-3)11(14)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKeyUVLHVOLSVZIDSG-UHFFFAOYSA-N
XLogP1.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate
CID 70622951
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
ethyl 2-[[methoxy(phenyl)methylidene]amino]-2-methylpropanoate
CID 101035692
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate (CID 15048899) is ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate is CCOC(=O)C(OC)(OC)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate?
The InChIKey is UVLHVOLSVZIDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-18-12(15)13(16-2,17-3)11(14)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate?
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate has a molecular weight of 252.27 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 15048899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).