diethyl 2,2-dimethylpropanedioate

C9H16O4 — CID 15382

IUPACdiethyl 2,2-dimethylpropanedioate
SMILESCCOC(=O)C(C)(C)C(=O)OCC
InChIInChI=1S/C9H16O4/c1-5-12-7(10)9(3,4)8(11)13-6-2/h5-6H2,1-4H3
InChIKeyUELKSYXXNGHTSE-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.14
Rot. Bonds4

About diethyl 2,2-dimethylpropanedioate

diethyl 2,2-dimethylpropanedioate (PubChem CID 15382) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is diethyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Namediethyl 2,2-dimethylpropanedioate
PubChem CID15382
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namediethyl 2,2-dimethylpropanedioate
SMILESCCOC(=O)C(C)(C)C(=O)OCC
InChIInChI=1S/C9H16O4/c1-5-12-7(10)9(3,4)8(11)13-6-2/h5-6H2,1-4H3
InChIKeyUELKSYXXNGHTSE-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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 2,2-dimethylpropanedioate?
The IUPAC name of diethyl 2,2-dimethylpropanedioate (CID 15382) is diethyl 2,2-dimethylpropanedioate.
What is the SMILES notation for diethyl 2,2-dimethylpropanedioate?
The canonical SMILES for diethyl 2,2-dimethylpropanedioate is CCOC(=O)C(C)(C)C(=O)OCC.
What is the InChIKey of diethyl 2,2-dimethylpropanedioate?
The InChIKey is UELKSYXXNGHTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-12-7(10)9(3,4)8(11)13-6-2/h5-6H2,1-4H3.
What are the key properties of diethyl 2,2-dimethylpropanedioate?
diethyl 2,2-dimethylpropanedioate has a molecular weight of 188.22 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 15382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).