dimethyl 2-(2-oxo-1-phenylethyl)propanedioate

C13H14O5 — CID 10933918

IUPACdimethyl 2-(2-oxo-1-phenylethyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C=O)c1ccccc1
InChIInChI=1S/C13H14O5/c1-17-12(15)11(13(16)18-2)10(8-14)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3
InChIKeyAVHGMXAURJTPFP-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.93
Rot. Bonds5

About dimethyl 2-(2-oxo-1-phenylethyl)propanedioate

dimethyl 2-(2-oxo-1-phenylethyl)propanedioate (PubChem CID 10933918) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is dimethyl 2-(2-oxo-1-phenylethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-oxo-1-phenylethyl)propanedioate
PubChem CID10933918
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namedimethyl 2-(2-oxo-1-phenylethyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C=O)c1ccccc1
InChIInChI=1S/C13H14O5/c1-17-12(15)11(13(16)18-2)10(8-14)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3
InChIKeyAVHGMXAURJTPFP-UHFFFAOYSA-N
XLogP0.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate
CID 13217835
dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate
CID 12030871
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate
CID 102138325
dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate
CID 89319024
dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate
CID 102041385
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
methyl (2R)-2-[(1S)-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 11108847
methyl (2R,3R,4R)-4-fluoro-5-oxo-2,3-diphenylpentanoate
CID 164670038
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl 2-[(2,2-diphenylacetyl)amino]-3-oxopropanoate
CID 88798697

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-oxo-1-phenylethyl)propanedioate?
The IUPAC name of dimethyl 2-(2-oxo-1-phenylethyl)propanedioate (CID 10933918) is dimethyl 2-(2-oxo-1-phenylethyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-oxo-1-phenylethyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-oxo-1-phenylethyl)propanedioate is COC(=O)C(C(=O)OC)C(C=O)c1ccccc1.
What is the InChIKey of dimethyl 2-(2-oxo-1-phenylethyl)propanedioate?
The InChIKey is AVHGMXAURJTPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-17-12(15)11(13(16)18-2)10(8-14)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3.
What are the key properties of dimethyl 2-(2-oxo-1-phenylethyl)propanedioate?
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate has a molecular weight of 250.25 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-oxo-1-phenylethyl)propanedioate is sourced from PubChem (CID 10933918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).