diethyl 2-ethylpropanedioate

C9H16O4 — CID 8610

IUPACdiethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OCC
InChIInChI=1S/C9H16O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h7H,4-6H2,1-3H3
InChIKeyVQAZCUCWHIIFGE-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.14
Rot. Bonds5

About diethyl 2-ethylpropanedioate

diethyl 2-ethylpropanedioate (PubChem CID 8610) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is diethyl 2-ethylpropanedioate.

Molecular Properties

Compound Namediethyl 2-ethylpropanedioate
PubChem CID8610
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namediethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OCC
InChIInChI=1S/C9H16O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h7H,4-6H2,1-3H3
InChIKeyVQAZCUCWHIIFGE-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethylpropanedioate?
The IUPAC name of diethyl 2-ethylpropanedioate (CID 8610) is diethyl 2-ethylpropanedioate.
What is the SMILES notation for diethyl 2-ethylpropanedioate?
The canonical SMILES for diethyl 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)OCC.
What is the InChIKey of diethyl 2-ethylpropanedioate?
The InChIKey is VQAZCUCWHIIFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h7H,4-6H2,1-3H3.
What are the key properties of diethyl 2-ethylpropanedioate?
diethyl 2-ethylpropanedioate has a molecular weight of 188.22 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethylpropanedioate is sourced from PubChem (CID 8610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).