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

C18H30N2O4 — CID 11416477

IUPACdiethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)c1cnc(CC(C)(C)C)n1C
InChIInChI=1S/C18H30N2O4/c1-8-18(15(21)23-9-2,16(22)24-10-3)13-12-19-14(20(13)7)11-17(4,5)6/h12H,8-11H2,1-7H3
InChIKeyCMBGTDVKZDRUNS-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.78
Rot. Bonds7

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

diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-ethylpropanedioate (PubChem CID 11416477) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-ethylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-ethylpropanedioate
PubChem CID11416477
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Namediethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)c1cnc(CC(C)(C)C)n1C
InChIInChI=1S/C18H30N2O4/c1-8-18(15(21)23-9-2,16(22)24-10-3)13-12-19-14(20(13)7)11-17(4,5)6/h12H,8-11H2,1-7H3
InChIKeyCMBGTDVKZDRUNS-UHFFFAOYSA-N
XLogP2.78
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-ethylpropanedioate?
The IUPAC name of diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-ethylpropanedioate (CID 11416477) is diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-ethylpropanedioate.
What is the SMILES notation for diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-ethylpropanedioate?
The canonical SMILES for diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-ethylpropanedioate is CCOC(=O)C(CC)(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-ethylpropanedioate?
The InChIKey is CMBGTDVKZDRUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-8-18(15(21)23-9-2,16(22)24-10-3)13-12-19-14(20(13)7)11-17(4,5)6/h12H,8-11H2,1-7H3.
What are the key properties of diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-ethylpropanedioate?
diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-ethylpropanedioate has a molecular weight of 338.45 g/mol, XLogP of 2.78, 7 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-ethylpropanedioate is sourced from PubChem (CID 11416477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).