3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid

C11H18N2O3 — CID 65172646

IUPAC3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid
SMILESCCCCOCCn1c(C(=O)O)cnc1C
InChIInChI=1S/C11H18N2O3/c1-3-4-6-16-7-5-13-9(2)12-8-10(13)11(14)15/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyPWGLSRDVCVUCBH-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.71
Rot. Bonds7

About 3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid

3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid (PubChem CID 65172646) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid
PubChem CID65172646
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid
SMILESCCCCOCCn1c(C(=O)O)cnc1C
InChIInChI=1S/C11H18N2O3/c1-3-4-6-16-7-5-13-9(2)12-8-10(13)11(14)15/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyPWGLSRDVCVUCBH-UHFFFAOYSA-N
XLogP1.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-methoxypropoxy)ethyl]-2-methylimidazole-4-carboxylic acid
CID 103180657
3-(2-ethoxyethyl)-2-methylimidazole-4-carboxylic acid
CID 65172635
3-dodecyl-2-methylimidazole-4-carboxylic acid
CID 65173160
3-[3-(2-methoxyethoxy)propyl]-2-methylimidazole-4-carboxylic acid
CID 103410360
[3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2-methylimidazol-4-yl]methanamine
CID 104567629
2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid
CID 65172852
3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid
CID 65172698
3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid
CID 65172481
2-methyl-3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid
CID 166022930
2-methyl-3-[2-oxo-2-(propylamino)ethyl]imidazole-4-carboxylic acid
CID 65173163
2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid
CID 66139740
2-[3-(2,5-dimethylimidazol-1-yl)propoxy]acetic acid;hydrochloride
CID 19766439

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid (CID 65172646) is 3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid is CCCCOCCn1c(C(=O)O)cnc1C.
What is the InChIKey of 3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid?
The InChIKey is PWGLSRDVCVUCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-4-6-16-7-5-13-9(2)12-8-10(13)11(14)15/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid?
3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethyl)-2-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 65172646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).