3-dodecyl-2-methylimidazole-4-carboxylic acid

C17H30N2O2 — CID 65173160

IUPAC3-dodecyl-2-methylimidazole-4-carboxylic acid
SMILESCCCCCCCCCCCCn1c(C(=O)O)cnc1C
InChIInChI=1S/C17H30N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-19-15(2)18-14-16(19)17(20)21/h14H,3-13H2,1-2H3,(H,20,21)
InChIKeyLUDOSRBIZYPXOF-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.81
Rot. Bonds12

About 3-dodecyl-2-methylimidazole-4-carboxylic acid

3-dodecyl-2-methylimidazole-4-carboxylic acid (PubChem CID 65173160) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-dodecyl-2-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-dodecyl-2-methylimidazole-4-carboxylic acid
PubChem CID65173160
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name3-dodecyl-2-methylimidazole-4-carboxylic acid
SMILESCCCCCCCCCCCCn1c(C(=O)O)cnc1C
InChIInChI=1S/C17H30N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-19-15(2)18-14-16(19)17(20)21/h14H,3-13H2,1-2H3,(H,20,21)
InChIKeyLUDOSRBIZYPXOF-UHFFFAOYSA-N
XLogP4.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.81
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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Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-dodecyl-2-methylimidazole-4-carboxylic acid (CID 65173160) is 3-dodecyl-2-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-dodecyl-2-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-dodecyl-2-methylimidazole-4-carboxylic acid is CCCCCCCCCCCCn1c(C(=O)O)cnc1C.
What is the InChIKey of 3-dodecyl-2-methylimidazole-4-carboxylic acid?
The InChIKey is LUDOSRBIZYPXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-19-15(2)18-14-16(19)17(20)21/h14H,3-13H2,1-2H3,(H,20,21).
What are the key properties of 3-dodecyl-2-methylimidazole-4-carboxylic acid?
3-dodecyl-2-methylimidazole-4-carboxylic acid has a molecular weight of 294.44 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 65173160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).