diethyl 2-(2-oxopropyl)propanedioate

C10H16O5 — CID 12000252

IUPACdiethyl 2-(2-oxopropyl)propanedioate
SMILESCCOC(=O)C(CC(C)=O)C(=O)OCC
InChIInChI=1S/C10H16O5/c1-4-14-9(12)8(6-7(3)11)10(13)15-5-2/h8H,4-6H2,1-3H3
InChIKeyKGZCSZOGMMZHKB-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.71
Rot. Bonds6

About diethyl 2-(2-oxopropyl)propanedioate

diethyl 2-(2-oxopropyl)propanedioate (PubChem CID 12000252) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is diethyl 2-(2-oxopropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-oxopropyl)propanedioate
PubChem CID12000252
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namediethyl 2-(2-oxopropyl)propanedioate
SMILESCCOC(=O)C(CC(C)=O)C(=O)OCC
InChIInChI=1S/C10H16O5/c1-4-14-9(12)8(6-7(3)11)10(13)15-5-2/h8H,4-6H2,1-3H3
InChIKeyKGZCSZOGMMZHKB-UHFFFAOYSA-N
XLogP0.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.71
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-(2-oxopropyl)propanedioate?
The IUPAC name of diethyl 2-(2-oxopropyl)propanedioate (CID 12000252) is diethyl 2-(2-oxopropyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-oxopropyl)propanedioate?
The canonical SMILES for diethyl 2-(2-oxopropyl)propanedioate is CCOC(=O)C(CC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-oxopropyl)propanedioate?
The InChIKey is KGZCSZOGMMZHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-14-9(12)8(6-7(3)11)10(13)15-5-2/h8H,4-6H2,1-3H3.
What are the key properties of diethyl 2-(2-oxopropyl)propanedioate?
diethyl 2-(2-oxopropyl)propanedioate has a molecular weight of 216.23 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-oxopropyl)propanedioate is sourced from PubChem (CID 12000252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).