diethyl 2-benzoylpropanedioate

C14H16O5 — CID 569310

IUPACdiethyl 2-benzoylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C14H16O5/c1-3-18-13(16)11(14(17)19-4-2)12(15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyRIQBATDJIKIMBM-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.61
Rot. Bonds6

About diethyl 2-benzoylpropanedioate

diethyl 2-benzoylpropanedioate (PubChem CID 569310) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is diethyl 2-benzoylpropanedioate.

Molecular Properties

Compound Namediethyl 2-benzoylpropanedioate
PubChem CID569310
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namediethyl 2-benzoylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C14H16O5/c1-3-18-13(16)11(14(17)19-4-2)12(15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyRIQBATDJIKIMBM-UHFFFAOYSA-N
XLogP1.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzoylpropanedioate?
The IUPAC name of diethyl 2-benzoylpropanedioate (CID 569310) is diethyl 2-benzoylpropanedioate.
What is the SMILES notation for diethyl 2-benzoylpropanedioate?
The canonical SMILES for diethyl 2-benzoylpropanedioate is CCOC(=O)C(C(=O)OCC)C(=O)c1ccccc1.
What is the InChIKey of diethyl 2-benzoylpropanedioate?
The InChIKey is RIQBATDJIKIMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-18-13(16)11(14(17)19-4-2)12(15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-benzoylpropanedioate?
diethyl 2-benzoylpropanedioate has a molecular weight of 264.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzoylpropanedioate is sourced from PubChem (CID 569310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).