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

C13H22N2O2 — CID 65172481

IUPAC3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid
SMILESCCCCC(CC)Cn1c(C(=O)O)cnc1C
InChIInChI=1S/C13H22N2O2/c1-4-6-7-11(5-2)9-15-10(3)14-8-12(15)13(16)17/h8,11H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyRIWHJSLOSJKMRE-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.11
Rot. Bonds7

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

3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid (PubChem CID 65172481) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid
PubChem CID65172481
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid
SMILESCCCCC(CC)Cn1c(C(=O)O)cnc1C
InChIInChI=1S/C13H22N2O2/c1-4-6-7-11(5-2)9-15-10(3)14-8-12(15)13(16)17/h8,11H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyRIWHJSLOSJKMRE-UHFFFAOYSA-N
XLogP3.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(2-ethylhexyl)-2-methylimidazol-4-yl]methyl]ethanamine
CID 65172513
3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid
CID 65172698
2-methyl-3-[2-oxo-2-(propylamino)ethyl]imidazole-4-carboxylic acid
CID 65173163
1-(2-ethylhexyl)triazole-4-carboxylic acid
CID 62060083
2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816843
ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate
CID 107817909
5-(2-ethylhexylamino)pyrazine-2-carboxylic acid
CID 107815568
(2-ethylhexylamino)carbamic acid
CID 151602670
2-[[5-ethyl-4-(2-ethylhexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816840
2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 114004311
3-[3-(2-methoxyethoxy)propyl]-2-methylimidazole-4-carboxylic acid
CID 103410360
3-(2-ethylhexyl)benzimidazole-5-carboxylic acid
CID 107817484

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid (CID 65172481) is 3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid is CCCCC(CC)Cn1c(C(=O)O)cnc1C.
What is the InChIKey of 3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid?
The InChIKey is RIWHJSLOSJKMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-6-7-11(5-2)9-15-10(3)14-8-12(15)13(16)17/h8,11H,4-7,9H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid?
3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)-2-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 65172481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).