diethyl 2-benzoylbutanedioate

C15H18O5 — CID 10062089

IUPACdiethyl 2-benzoylbutanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C15H18O5/c1-3-19-13(16)10-12(15(18)20-4-2)14(17)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyQNMQQXJHWZWNSI-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.00
Rot. Bonds7

About diethyl 2-benzoylbutanedioate

diethyl 2-benzoylbutanedioate (PubChem CID 10062089) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is diethyl 2-benzoylbutanedioate.

Molecular Properties

Compound Namediethyl 2-benzoylbutanedioate
PubChem CID10062089
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namediethyl 2-benzoylbutanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C15H18O5/c1-3-19-13(16)10-12(15(18)20-4-2)14(17)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyQNMQQXJHWZWNSI-UHFFFAOYSA-N
XLogP2.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.00
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-benzoylbutanedioate?
The IUPAC name of diethyl 2-benzoylbutanedioate (CID 10062089) is diethyl 2-benzoylbutanedioate.
What is the SMILES notation for diethyl 2-benzoylbutanedioate?
The canonical SMILES for diethyl 2-benzoylbutanedioate is CCOC(=O)CC(C(=O)OCC)C(=O)c1ccccc1.
What is the InChIKey of diethyl 2-benzoylbutanedioate?
The InChIKey is QNMQQXJHWZWNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-19-13(16)10-12(15(18)20-4-2)14(17)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-benzoylbutanedioate?
diethyl 2-benzoylbutanedioate has a molecular weight of 278.30 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzoylbutanedioate is sourced from PubChem (CID 10062089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).