diethyl 2,4-dioxopentanedioate

C9H12O6 — CID 19388606

IUPACdiethyl 2,4-dioxopentanedioate
SMILESCCOC(=O)C(=O)CC(=O)C(=O)OCC
InChIInChI=1S/C9H12O6/c1-3-14-8(12)6(10)5-7(11)9(13)15-4-2/h3-5H2,1-2H3
InChIKeyKKJGVGPPASPLCR-UHFFFAOYSA-N
MW216.19 g/mol
LogP-0.36
Rot. Bonds6

About diethyl 2,4-dioxopentanedioate

diethyl 2,4-dioxopentanedioate (PubChem CID 19388606) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is diethyl 2,4-dioxopentanedioate.

Molecular Properties

Compound Namediethyl 2,4-dioxopentanedioate
PubChem CID19388606
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Namediethyl 2,4-dioxopentanedioate
SMILESCCOC(=O)C(=O)CC(=O)C(=O)OCC
InChIInChI=1S/C9H12O6/c1-3-14-8(12)6(10)5-7(11)9(13)15-4-2/h3-5H2,1-2H3
InChIKeyKKJGVGPPASPLCR-UHFFFAOYSA-N
XLogP-0.36
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,4-dioxopentanedioate?
The IUPAC name of diethyl 2,4-dioxopentanedioate (CID 19388606) is diethyl 2,4-dioxopentanedioate.
What is the SMILES notation for diethyl 2,4-dioxopentanedioate?
The canonical SMILES for diethyl 2,4-dioxopentanedioate is CCOC(=O)C(=O)CC(=O)C(=O)OCC.
What is the InChIKey of diethyl 2,4-dioxopentanedioate?
The InChIKey is KKJGVGPPASPLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-3-14-8(12)6(10)5-7(11)9(13)15-4-2/h3-5H2,1-2H3.
What are the key properties of diethyl 2,4-dioxopentanedioate?
diethyl 2,4-dioxopentanedioate has a molecular weight of 216.19 g/mol, XLogP of -0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4-dioxopentanedioate is sourced from PubChem (CID 19388606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).