diethyl 2-acetyl-2-(3-oxopropyl)butanedioate

C13H20O6 — CID 11076554

IUPACdiethyl 2-acetyl-2-(3-oxopropyl)butanedioate
SMILESCCOC(=O)CC(CCC=O)(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H20O6/c1-4-18-11(16)9-13(10(3)15,7-6-8-14)12(17)19-5-2/h8H,4-7,9H2,1-3H3
InChIKeyWXHIDVDQQPIJKU-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.06
Rot. Bonds9

About diethyl 2-acetyl-2-(3-oxopropyl)butanedioate

diethyl 2-acetyl-2-(3-oxopropyl)butanedioate (PubChem CID 11076554) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is diethyl 2-acetyl-2-(3-oxopropyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-acetyl-2-(3-oxopropyl)butanedioate
PubChem CID11076554
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namediethyl 2-acetyl-2-(3-oxopropyl)butanedioate
SMILESCCOC(=O)CC(CCC=O)(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H20O6/c1-4-18-11(16)9-13(10(3)15,7-6-8-14)12(17)19-5-2/h8H,4-7,9H2,1-3H3
InChIKeyWXHIDVDQQPIJKU-UHFFFAOYSA-N
XLogP1.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyl-2-(3-oxopropyl)butanedioate?
The IUPAC name of diethyl 2-acetyl-2-(3-oxopropyl)butanedioate (CID 11076554) is diethyl 2-acetyl-2-(3-oxopropyl)butanedioate.
What is the SMILES notation for diethyl 2-acetyl-2-(3-oxopropyl)butanedioate?
The canonical SMILES for diethyl 2-acetyl-2-(3-oxopropyl)butanedioate is CCOC(=O)CC(CCC=O)(C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetyl-2-(3-oxopropyl)butanedioate?
The InChIKey is WXHIDVDQQPIJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-4-18-11(16)9-13(10(3)15,7-6-8-14)12(17)19-5-2/h8H,4-7,9H2,1-3H3.
What are the key properties of diethyl 2-acetyl-2-(3-oxopropyl)butanedioate?
diethyl 2-acetyl-2-(3-oxopropyl)butanedioate has a molecular weight of 272.30 g/mol, XLogP of 1.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-2-(3-oxopropyl)butanedioate is sourced from PubChem (CID 11076554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).