diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate

C16H26N2O4 — CID 11483725

IUPACdiethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cnc(CC(C)(C)C)n1C
InChIInChI=1S/C16H26N2O4/c1-7-21-14(19)13(15(20)22-8-2)11-10-17-12(18(11)6)9-16(3,4)5/h10,13H,7-9H2,1-6H3
InChIKeyMKJPCSATFLHZSH-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.22
Rot. Bonds6

About diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate

diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate (PubChem CID 11483725) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate
PubChem CID11483725
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Namediethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cnc(CC(C)(C)C)n1C
InChIInChI=1S/C16H26N2O4/c1-7-21-14(19)13(15(20)22-8-2)11-10-17-12(18(11)6)9-16(3,4)5/h10,13H,7-9H2,1-6H3
InChIKeyMKJPCSATFLHZSH-UHFFFAOYSA-N
XLogP2.22
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]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-(1-methyl-1H-imidazol-5-yl)acetate
CID 119081651
Diethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate
CID 11197227
Diethyl 2-methyl-2-[3-methyl-2-(2-methylpropyl)imidazol-4-yl]propanedioate
CID 11220624
Diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-ethylpropanedioate
CID 11416477
Diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-methylpropanedioate
CID 11461492
Diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate
CID 11772490
Ethyl 2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetate
CID 17985631
Methyl 2-(1-methyl-1H-imidazol-4-yl)acetate
CID 18729364
(1-Cyclohexyl-1H-imidazol-4-yl)-acetic acid ethyl ester
CID 49819012
Methyl 2-methyl-2-(1-methyl-1H-imidazol-4-yl)propanoate
CID 58827089
2-Methylbutan-2-yl 2-(3-methylimidazol-4-yl)acetate
CID 59116308
2-Methyl-2-(1-methyl-1H-imidazol-4-yl)propanoic acid
CID 66887403

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate?
The IUPAC name of diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate (CID 11483725) is diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate?
The canonical SMILES for diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate is CCOC(=O)C(C(=O)OCC)c1cnc(CC(C)(C)C)n1C.
What is the InChIKey of diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate?
The InChIKey is MKJPCSATFLHZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-7-21-14(19)13(15(20)22-8-2)11-10-17-12(18(11)6)9-16(3,4)5/h10,13H,7-9H2,1-6H3.
What are the key properties of diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate?
diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate has a molecular weight of 310.39 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]propanedioate is sourced from PubChem (CID 11483725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).