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

C19H30N2O4 — CID 11772490

IUPACdiethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)c1cnc(CC(C)(C)C)n1C
InChIInChI=1S/C19H30N2O4/c1-8-11-19(16(22)24-9-2,17(23)25-10-3)14-13-20-15(21(14)7)12-18(4,5)6/h8,13H,1,9-12H2,2-7H3
InChIKeyFWRKLPBSWOGIBM-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.95
Rot. Bonds8

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

diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate (PubChem CID 11772490) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate
PubChem CID11772490
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Namediethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)c1cnc(CC(C)(C)C)n1C
InChIInChI=1S/C19H30N2O4/c1-8-11-19(16(22)24-9-2,17(23)25-10-3)14-13-20-15(21(14)7)12-18(4,5)6/h8,13H,1,9-12H2,2-7H3
InChIKeyFWRKLPBSWOGIBM-UHFFFAOYSA-N
XLogP2.95
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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]propanedioate
CID 11483725
Methyl 1-(1-methylimidazol-4-yl)cyclopropane-1-carboxylate
CID 18729352
Methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate
CID 21348101
Ethyl 2-methyl-2-(1-methyl-1H-imidazol-4-yl)propanoate
CID 66887984
3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid
CID 67455785
propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate
CID 67456127
Cyclopentyl methyl 2-(1-cyclopentyl-1H-imidazol-4-yl)malonate
CID 69250022
Ethyl [1-(3,3-dimethylbutyl)-1H-imidazol-4-yl]acetate
CID 71202496

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate (CID 11772490) is diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate is C=CCC(C(=O)OCC)(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-prop-2-enylpropanedioate?
The InChIKey is FWRKLPBSWOGIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-8-11-19(16(22)24-9-2,17(23)25-10-3)14-13-20-15(21(14)7)12-18(4,5)6/h8,13H,1,9-12H2,2-7H3.
What are the key properties of diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate?
diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate has a molecular weight of 350.46 g/mol, XLogP of 2.95, 8 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-prop-2-enylpropanedioate is sourced from PubChem (CID 11772490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).