diethyl 2-(2-methylpropyl)propanedioate

C11H20O4 — CID 25047

IUPACdiethyl 2-(2-methylpropyl)propanedioate
SMILESCCOC(=O)C(CC(C)C)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-5-14-10(12)9(7-8(3)4)11(13)15-6-2/h8-9H,5-7H2,1-4H3
InChIKeyOFRFGNSZCYDFOH-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.77
Rot. Bonds6

About diethyl 2-(2-methylpropyl)propanedioate

diethyl 2-(2-methylpropyl)propanedioate (PubChem CID 25047) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is diethyl 2-(2-methylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylpropyl)propanedioate
PubChem CID25047
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namediethyl 2-(2-methylpropyl)propanedioate
SMILESCCOC(=O)C(CC(C)C)C(=O)OCC
InChIInChI=1S/C11H20O4/c1-5-14-10(12)9(7-8(3)4)11(13)15-6-2/h8-9H,5-7H2,1-4H3
InChIKeyOFRFGNSZCYDFOH-UHFFFAOYSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-(2-methylpropyl)propanedioate 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-(2-methylpropyl)propanedioate?
The IUPAC name of diethyl 2-(2-methylpropyl)propanedioate (CID 25047) is diethyl 2-(2-methylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methylpropyl)propanedioate?
The canonical SMILES for diethyl 2-(2-methylpropyl)propanedioate is CCOC(=O)C(CC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylpropyl)propanedioate?
The InChIKey is OFRFGNSZCYDFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-14-10(12)9(7-8(3)4)11(13)15-6-2/h8-9H,5-7H2,1-4H3.
What are the key properties of diethyl 2-(2-methylpropyl)propanedioate?
diethyl 2-(2-methylpropyl)propanedioate has a molecular weight of 216.28 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylpropyl)propanedioate is sourced from PubChem (CID 25047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).