ethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate

C13H22N2O2 — CID 71202496

IUPACethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate
SMILESCCOC(=O)Cc1cn(CCC(C)(C)C)cn1
InChIInChI=1S/C13H22N2O2/c1-5-17-12(16)8-11-9-15(10-14-11)7-6-13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyRCZCUUYZVTXCAL-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.42
Rot. Bonds5

About ethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate

ethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate (PubChem CID 71202496) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate
PubChem CID71202496
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nameethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate
SMILESCCOC(=O)Cc1cn(CCC(C)(C)C)cn1
InChIInChI=1S/C13H22N2O2/c1-5-17-12(16)8-11-9-15(10-14-11)7-6-13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyRCZCUUYZVTXCAL-UHFFFAOYSA-N
XLogP2.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methylimidazoleacetic acid
CID 75810
1-Methylimidazole-5-acetic acid
CID 6451814
1-methyl-1H-imidazol-4-acetic acid monohydrochloride
CID 16219703
1-Methyl-4-imidazoleacetate
CID 21283465
Aminozooanemonin
CID 10080783
ethyl 2-(1H-imidazol-4-yl)acetate
CID 13190584
Ethyl alpha,alpha-dimethyl-1H-imidazole-5-acetate
CID 66889181
2-(1-methyl-1H-imidazol-5-yl)acetic acid hydrochloride
CID 69892609
4-Imidazolacetic acid, butyl ester
CID 557123
ethyl 2-(1H-imidazol-4-yl)acetate hydrochloride
CID 13190585
methyl 2-{5H,6H,7H,8H-imidazo[1,2-a]pyrimidin-3-yl}acetate
CID 137217184
2-(1-cyclopropyl-1H-imidazol-4-yl)acetic acid hydrochloride
CID 165803280

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate?
The IUPAC name of ethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate (CID 71202496) is ethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate is CCOC(=O)Cc1cn(CCC(C)(C)C)cn1.
What is the InChIKey of ethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate?
The InChIKey is RCZCUUYZVTXCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-17-12(16)8-11-9-15(10-14-11)7-6-13(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate?
ethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate has a molecular weight of 238.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3,3-dimethylbutyl)imidazol-4-yl]acetate is sourced from PubChem (CID 71202496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).