1-(2-hydroxynonan-3-yl)imidazole-4-carboxylic acid

C13H22N2O3 — CID 14888758

IUPAC1-(2-hydroxynonan-3-yl)imidazole-4-carboxylic acid
SMILESCCCCCCC(C(C)O)n1cnc(C(=O)O)c1
InChIInChI=1S/C13H22N2O3/c1-3-4-5-6-7-12(10(2)16)15-8-11(13(17)18)14-9-15/h8-10,12,16H,3-7H2,1-2H3,(H,17,18)
InChIKeyARQNAMZPWQPQQM-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.47
Rot. Bonds8

About 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylic acid

1-(2-hydroxynonan-3-yl)imidazole-4-carboxylic acid (PubChem CID 14888758) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxynonan-3-yl)imidazole-4-carboxylic acid
PubChem CID14888758
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-(2-hydroxynonan-3-yl)imidazole-4-carboxylic acid
SMILESCCCCCCC(C(C)O)n1cnc(C(=O)O)c1
InChIInChI=1S/C13H22N2O3/c1-3-4-5-6-7-12(10(2)16)15-8-11(13(17)18)14-9-15/h8-10,12,16H,3-7H2,1-2H3,(H,17,18)
InChIKeyARQNAMZPWQPQQM-UHFFFAOYSA-N
XLogP2.47
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
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-hydroxynonan-3-yl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylic acid (CID 14888758) is 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylic acid is CCCCCCC(C(C)O)n1cnc(C(=O)O)c1.
What is the InChIKey of 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylic acid?
The InChIKey is ARQNAMZPWQPQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-4-5-6-7-12(10(2)16)15-8-11(13(17)18)14-9-15/h8-10,12,16H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylic acid?
1-(2-hydroxynonan-3-yl)imidazole-4-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 14888758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).