diethyl 2-(2-oxopropyl)butanedioate

C11H18O5 — CID 5463816

IUPACdiethyl 2-(2-oxopropyl)butanedioate
SMILESCCOC(=O)CC(CC(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3
InChIKeyAAPVOVKOHNCXJA-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.10
Rot. Bonds7

About diethyl 2-(2-oxopropyl)butanedioate

diethyl 2-(2-oxopropyl)butanedioate (PubChem CID 5463816) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl 2-(2-oxopropyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-(2-oxopropyl)butanedioate
PubChem CID5463816
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl 2-(2-oxopropyl)butanedioate
SMILESCCOC(=O)CC(CC(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3
InChIKeyAAPVOVKOHNCXJA-UHFFFAOYSA-N
XLogP1.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-oxopropyl)butanedioate?
The IUPAC name of diethyl 2-(2-oxopropyl)butanedioate (CID 5463816) is diethyl 2-(2-oxopropyl)butanedioate.
What is the SMILES notation for diethyl 2-(2-oxopropyl)butanedioate?
The canonical SMILES for diethyl 2-(2-oxopropyl)butanedioate is CCOC(=O)CC(CC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-oxopropyl)butanedioate?
The InChIKey is AAPVOVKOHNCXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3.
What are the key properties of diethyl 2-(2-oxopropyl)butanedioate?
diethyl 2-(2-oxopropyl)butanedioate has a molecular weight of 230.26 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-oxopropyl)butanedioate is sourced from PubChem (CID 5463816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).