diethyl 2-ethoxy-2-ethylbutanedioate

C12H22O5 — CID 22234912

IUPACdiethyl 2-ethoxy-2-ethylbutanedioate
SMILESCCOC(=O)CC(CC)(OCC)C(=O)OCC
InChIInChI=1S/C12H22O5/c1-5-12(17-8-4,11(14)16-7-3)9-10(13)15-6-2/h5-9H2,1-4H3
InChIKeyFDLBOYMPUQATKD-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.69
Rot. Bonds8

About diethyl 2-ethoxy-2-ethylbutanedioate

diethyl 2-ethoxy-2-ethylbutanedioate (PubChem CID 22234912) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is diethyl 2-ethoxy-2-ethylbutanedioate.

Molecular Properties

Compound Namediethyl 2-ethoxy-2-ethylbutanedioate
PubChem CID22234912
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namediethyl 2-ethoxy-2-ethylbutanedioate
SMILESCCOC(=O)CC(CC)(OCC)C(=O)OCC
InChIInChI=1S/C12H22O5/c1-5-12(17-8-4,11(14)16-7-3)9-10(13)15-6-2/h5-9H2,1-4H3
InChIKeyFDLBOYMPUQATKD-UHFFFAOYSA-N
XLogP1.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl 2-ethoxy-2-ethylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethoxy-2-ethylbutanedioate?
The IUPAC name of diethyl 2-ethoxy-2-ethylbutanedioate (CID 22234912) is diethyl 2-ethoxy-2-ethylbutanedioate.
What is the SMILES notation for diethyl 2-ethoxy-2-ethylbutanedioate?
The canonical SMILES for diethyl 2-ethoxy-2-ethylbutanedioate is CCOC(=O)CC(CC)(OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-ethoxy-2-ethylbutanedioate?
The InChIKey is FDLBOYMPUQATKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-12(17-8-4,11(14)16-7-3)9-10(13)15-6-2/h5-9H2,1-4H3.
What are the key properties of diethyl 2-ethoxy-2-ethylbutanedioate?
diethyl 2-ethoxy-2-ethylbutanedioate has a molecular weight of 246.30 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethoxy-2-ethylbutanedioate is sourced from PubChem (CID 22234912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).