diethyl 2-phenylselanylpropanedioate

C13H16O4Se — CID 11404259

IUPACdiethyl 2-phenylselanylpropanedioate
SMILESCCOC(=O)C([Se]c1ccccc1)C(=O)OCC
InChIInChI=1S/C13H16O4Se/c1-3-16-12(14)11(13(15)17-4-2)18-10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyZXPSYKWTEUQRRD-UHFFFAOYSA-N
MW315.23 g/mol
LogP0.93
Rot. Bonds6

About diethyl 2-phenylselanylpropanedioate

diethyl 2-phenylselanylpropanedioate (PubChem CID 11404259) has the molecular formula C13H16O4Se and a molecular weight of 315.23 g/mol. Its IUPAC name is diethyl 2-phenylselanylpropanedioate.

Molecular Properties

Compound Namediethyl 2-phenylselanylpropanedioate
PubChem CID11404259
Molecular FormulaC13H16O4Se
Molecular Weight315.23 g/mol
Exact Mass316.02
IUPAC Namediethyl 2-phenylselanylpropanedioate
SMILESCCOC(=O)C([Se]c1ccccc1)C(=O)OCC
InChIInChI=1S/C13H16O4Se/c1-3-16-12(14)11(13(15)17-4-2)18-10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyZXPSYKWTEUQRRD-UHFFFAOYSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-phenylselanylpropanedioate?
The IUPAC name of diethyl 2-phenylselanylpropanedioate (CID 11404259) is diethyl 2-phenylselanylpropanedioate.
What is the SMILES notation for diethyl 2-phenylselanylpropanedioate?
The canonical SMILES for diethyl 2-phenylselanylpropanedioate is CCOC(=O)C([Se]c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-phenylselanylpropanedioate?
The InChIKey is ZXPSYKWTEUQRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4Se/c1-3-16-12(14)11(13(15)17-4-2)18-10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-phenylselanylpropanedioate?
diethyl 2-phenylselanylpropanedioate has a molecular weight of 315.23 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenylselanylpropanedioate is sourced from PubChem (CID 11404259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).