5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid

C11H18N2O3 — CID 98014557

IUPAC5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid
SMILESCc1ncn(CCCOC(C)C)c1C(=O)O
InChIInChI=1S/C11H18N2O3/c1-8(2)16-6-4-5-13-7-12-9(3)10(13)11(14)15/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyYXKGXCJSWURZOH-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.70
Rot. Bonds6

About 5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid

5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid (PubChem CID 98014557) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid
PubChem CID98014557
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid
SMILESCc1ncn(CCCOC(C)C)c1C(=O)O
InChIInChI=1S/C11H18N2O3/c1-8(2)16-6-4-5-13-7-12-9(3)10(13)11(14)15/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyYXKGXCJSWURZOH-UHFFFAOYSA-N
XLogP1.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid (CID 98014557) is 5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid is Cc1ncn(CCCOC(C)C)c1C(=O)O.
What is the InChIKey of 5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid?
The InChIKey is YXKGXCJSWURZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(2)16-6-4-5-13-7-12-9(3)10(13)11(14)15/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid?
5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3-propan-2-yloxypropyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 98014557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).