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

C17H28N2O4 — CID 11461492

IUPACdiethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1cnc(CC(C)(C)C)n1C
InChIInChI=1S/C17H28N2O4/c1-8-22-14(20)17(6,15(21)23-9-2)12-11-18-13(19(12)7)10-16(3,4)5/h11H,8-10H2,1-7H3
InChIKeyBVRMCFDEZWTKOQ-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.39
Rot. Bonds6

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

diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-methylpropanedioate (PubChem CID 11461492) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-methylpropanedioate
PubChem CID11461492
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Namediethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1cnc(CC(C)(C)C)n1C
InChIInChI=1S/C17H28N2O4/c1-8-22-14(20)17(6,15(21)23-9-2)12-11-18-13(19(12)7)10-16(3,4)5/h11H,8-10H2,1-7H3
InChIKeyBVRMCFDEZWTKOQ-UHFFFAOYSA-N
XLogP2.39
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]propanedioate
CID 11483725
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
Ethyl 2-(2-ethyl-3-methylimidazol-4-yl)prop-2-enoate
CID 22103419
(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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-methylpropanedioate (CID 11461492) is diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-methylpropanedioate is CCOC(=O)C(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]-2-methylpropanedioate?
The InChIKey is BVRMCFDEZWTKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-8-22-14(20)17(6,15(21)23-9-2)12-11-18-13(19(12)7)10-16(3,4)5/h11H,8-10H2,1-7H3.
What are the key properties of diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-methylpropanedioate?
diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-methylpropanedioate has a molecular weight of 324.42 g/mol, XLogP of 2.39, 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]-2-methylpropanedioate is sourced from PubChem (CID 11461492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).