ethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate

C13H22N2O2 — CID 101263858

IUPACethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate
SMILESCCOC(=O)Cc1cnc(CC(C)(C)C)n1C
InChIInChI=1S/C13H22N2O2/c1-6-17-12(16)7-10-9-14-11(15(10)5)8-13(2,3)4/h9H,6-8H2,1-5H3
InChIKeyRJGDHMNOOMEQMC-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.11
Rot. Bonds4

About ethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate

ethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate (PubChem CID 101263858) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate
PubChem CID101263858
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nameethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate
SMILESCCOC(=O)Cc1cnc(CC(C)(C)C)n1C
InChIInChI=1S/C13H22N2O2/c1-6-17-12(16)7-10-9-14-11(15(10)5)8-13(2,3)4/h9H,6-8H2,1-5H3
InChIKeyRJGDHMNOOMEQMC-UHFFFAOYSA-N
XLogP2.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate (CID 101263858) is ethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate is CCOC(=O)Cc1cnc(CC(C)(C)C)n1C.
What is the InChIKey of ethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate?
The InChIKey is RJGDHMNOOMEQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-6-17-12(16)7-10-9-14-11(15(10)5)8-13(2,3)4/h9H,6-8H2,1-5H3.
What are the key properties of ethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate?
ethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate has a molecular weight of 238.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate is sourced from PubChem (CID 101263858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).