diethyl 2-methyl-2-(trideuteriomethyl)propanedioate

C9H16O4 — CID 151989927

IUPACdiethyl 2-methyl-2-(trideuteriomethyl)propanedioate
SMILES[2H]C([2H])([2H])C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C9H16O4/c1-5-12-7(10)9(3,4)8(11)13-6-2/h5-6H2,1-4H3/i3D3
InChIKeyUELKSYXXNGHTSE-HPRDVNIFSA-N
MW191.24 g/mol
LogP1.14
Rot. Bonds5

About diethyl 2-methyl-2-(trideuteriomethyl)propanedioate

diethyl 2-methyl-2-(trideuteriomethyl)propanedioate (PubChem CID 151989927) has the molecular formula C9H16O4 and a molecular weight of 191.24 g/mol. Its IUPAC name is diethyl 2-methyl-2-(trideuteriomethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-(trideuteriomethyl)propanedioate
PubChem CID151989927
Molecular FormulaC9H16O4
Molecular Weight191.24 g/mol
Exact Mass191.12
IUPAC Namediethyl 2-methyl-2-(trideuteriomethyl)propanedioate
SMILES[2H]C([2H])([2H])C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C9H16O4/c1-5-12-7(10)9(3,4)8(11)13-6-2/h5-6H2,1-4H3/i3D3
InChIKeyUELKSYXXNGHTSE-HPRDVNIFSA-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 ≤ 500191.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-methyl-2-(trideuteriomethyl)propanedioate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid
CID 11009344
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 4-methoxy-2,2-dimethyl-3-oxopentanoate
CID 79616726
ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate
CID 116774844
ethyl 2,2-dimethyl-3-oxooctanoate
CID 175381300
ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate
CID 65127679

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-(trideuteriomethyl)propanedioate?
The IUPAC name of diethyl 2-methyl-2-(trideuteriomethyl)propanedioate (CID 151989927) is diethyl 2-methyl-2-(trideuteriomethyl)propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-(trideuteriomethyl)propanedioate?
The canonical SMILES for diethyl 2-methyl-2-(trideuteriomethyl)propanedioate is [2H]C([2H])([2H])C(C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-(trideuteriomethyl)propanedioate?
The InChIKey is UELKSYXXNGHTSE-HPRDVNIFSA-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/i3D3.
What are the key properties of diethyl 2-methyl-2-(trideuteriomethyl)propanedioate?
diethyl 2-methyl-2-(trideuteriomethyl)propanedioate has a molecular weight of 191.24 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-methyl-2-(trideuteriomethyl)propanedioate is sourced from PubChem (CID 151989927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).