diethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate

C15H24N2O4 — CID 11197227

IUPACdiethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate
SMILESCCCc1ncc(C(C)(C(=O)OCC)C(=O)OCC)n1C
InChIInChI=1S/C15H24N2O4/c1-6-9-12-16-10-11(17(12)5)15(4,13(18)20-7-2)14(19)21-8-3/h10H,6-9H2,1-5H3
InChIKeySEWHUNUALLRKGR-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.76
Rot. Bonds7

About diethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate

diethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate (PubChem CID 11197227) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is diethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate
PubChem CID11197227
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Namediethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate
SMILESCCCc1ncc(C(C)(C(=O)OCC)C(=O)OCC)n1C
InChIInChI=1S/C15H24N2O4/c1-6-9-12-16-10-11(17(12)5)15(4,13(18)20-7-2)14(19)21-8-3/h10H,6-9H2,1-5H3
InChIKeySEWHUNUALLRKGR-UHFFFAOYSA-N
XLogP1.76
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.76
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
2-[2-(2-Fluoropropan-2-yl)-3-methylimidazol-4-yl]acetic acid
CID 84775744
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
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 1-(1-methylimidazol-4-yl)cyclopropane-1-carboxylate
CID 18729352
Methyl 2-(1-methyl-1H-imidazol-4-yl)acetate
CID 18729364
Methyl 2-[1-(2-oxopropyl)imidazol-4-yl]acetate
CID 18741155
Ethyl 2-(2-ethyl-3-methylimidazol-4-yl)prop-2-enoate
CID 22103419

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate?
The IUPAC name of diethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate (CID 11197227) is diethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate?
The canonical SMILES for diethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate is CCCc1ncc(C(C)(C(=O)OCC)C(=O)OCC)n1C.
What is the InChIKey of diethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate?
The InChIKey is SEWHUNUALLRKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-6-9-12-16-10-11(17(12)5)15(4,13(18)20-7-2)14(19)21-8-3/h10H,6-9H2,1-5H3.
What are the key properties of diethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate?
diethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate has a molecular weight of 296.37 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-(3-methyl-2-propylimidazol-4-yl)propanedioate is sourced from PubChem (CID 11197227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).