2-methyl-4-undecylimidazole-1-carboxylic acid

C16H28N2O2 — CID 150630296

IUPAC2-methyl-4-undecylimidazole-1-carboxylic acid
SMILESCCCCCCCCCCCc1cn(C(=O)O)c(C)n1
InChIInChI=1S/C16H28N2O2/c1-3-4-5-6-7-8-9-10-11-12-15-13-18(16(19)20)14(2)17-15/h13H,3-12H2,1-2H3,(H,19,20)
InChIKeyIXTBKZKZIRMLSI-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.79
Rot. Bonds10

About 2-methyl-4-undecylimidazole-1-carboxylic acid

2-methyl-4-undecylimidazole-1-carboxylic acid (PubChem CID 150630296) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-methyl-4-undecylimidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-undecylimidazole-1-carboxylic acid
PubChem CID150630296
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name2-methyl-4-undecylimidazole-1-carboxylic acid
SMILESCCCCCCCCCCCc1cn(C(=O)O)c(C)n1
InChIInChI=1S/C16H28N2O2/c1-3-4-5-6-7-8-9-10-11-12-15-13-18(16(19)20)14(2)17-15/h13H,3-12H2,1-2H3,(H,19,20)
InChIKeyIXTBKZKZIRMLSI-UHFFFAOYSA-N
XLogP4.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-4-octylimidazole
CID 118062821
1,4-didecyl-2-methylimidazole;hydrobromide
CID 173322060
1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole
CID 69405660
1-ethyl-4-hexylimidazole-2-carboxamide
CID 70128667
2,4-didecyl-1-methylimidazole
CID 68813551
11-(2-methyl-1-phenylimidazol-4-yl)undecanoic acid
CID 69479442
14-(2-methyl-1-phenylimidazol-4-yl)tetradecanoic acid
CID 69480323
17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid
CID 69479264
9-(2-methyl-1-phenylimidazol-4-yl)nonanoic acid
CID 69479229
2-(3,4-dioctadecylpyrrol-1-yl)acetic acid
CID 71338781
1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole
CID 69394508
1-heptadecyl-2-hexyl-4-(3-phenylpropyl)imidazole
CID 69392845

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-undecylimidazole-1-carboxylic acid?
The IUPAC name of 2-methyl-4-undecylimidazole-1-carboxylic acid (CID 150630296) is 2-methyl-4-undecylimidazole-1-carboxylic acid.
What is the SMILES notation for 2-methyl-4-undecylimidazole-1-carboxylic acid?
The canonical SMILES for 2-methyl-4-undecylimidazole-1-carboxylic acid is CCCCCCCCCCCc1cn(C(=O)O)c(C)n1.
What is the InChIKey of 2-methyl-4-undecylimidazole-1-carboxylic acid?
The InChIKey is IXTBKZKZIRMLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-3-4-5-6-7-8-9-10-11-12-15-13-18(16(19)20)14(2)17-15/h13H,3-12H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-4-undecylimidazole-1-carboxylic acid?
2-methyl-4-undecylimidazole-1-carboxylic acid has a molecular weight of 280.41 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-undecylimidazole-1-carboxylic acid is sourced from PubChem (CID 150630296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).