diethyl 2-methylpropanedioate

C8H14O4 — CID 11857

IUPACdiethyl 2-methylpropanedioate
SMILESCCOC(=O)C(C)C(=O)OCC
InChIInChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3
InChIKeyUPQZOUHVTJNGFK-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.75
Rot. Bonds4

About diethyl 2-methylpropanedioate

diethyl 2-methylpropanedioate (PubChem CID 11857) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is diethyl 2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-methylpropanedioate
PubChem CID11857
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namediethyl 2-methylpropanedioate
SMILESCCOC(=O)C(C)C(=O)OCC
InChIInChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3
InChIKeyUPQZOUHVTJNGFK-UHFFFAOYSA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.75
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-methylpropanedioate?
The IUPAC name of diethyl 2-methylpropanedioate (CID 11857) is diethyl 2-methylpropanedioate.
What is the SMILES notation for diethyl 2-methylpropanedioate?
The canonical SMILES for diethyl 2-methylpropanedioate is CCOC(=O)C(C)C(=O)OCC.
What is the InChIKey of diethyl 2-methylpropanedioate?
The InChIKey is UPQZOUHVTJNGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3.
What are the key properties of diethyl 2-methylpropanedioate?
diethyl 2-methylpropanedioate has a molecular weight of 174.20 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylpropanedioate is sourced from PubChem (CID 11857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).