1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid

C10H16N2O3 — CID 106716915

IUPAC1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid
SMILESCC(C)COCCn1cnc(C(=O)O)c1
InChIInChI=1S/C10H16N2O3/c1-8(2)6-15-4-3-12-5-9(10(13)14)11-7-12/h5,7-8H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyPZSVDAJHJAESJM-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.25
Rot. Bonds6

About 1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid

1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid (PubChem CID 106716915) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid
PubChem CID106716915
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid
SMILESCC(C)COCCn1cnc(C(=O)O)c1
InChIInChI=1S/C10H16N2O3/c1-8(2)6-15-4-3-12-5-9(10(13)14)11-7-12/h5,7-8H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyPZSVDAJHJAESJM-UHFFFAOYSA-N
XLogP1.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.25
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 1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid (CID 106716915) is 1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid is CC(C)COCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid?
The InChIKey is PZSVDAJHJAESJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-8(2)6-15-4-3-12-5-9(10(13)14)11-7-12/h5,7-8H,3-4,6H2,1-2H3,(H,13,14).
What are the key properties of 1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid?
1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropoxy)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 106716915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).