2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid

C13H20N2O2 — CID 63074431

IUPAC2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid
SMILESCC(C)c1nccn1C1CCCCC1C(=O)O
InChIInChI=1S/C13H20N2O2/c1-9(2)12-14-7-8-15(12)11-6-4-3-5-10(11)13(16)17/h7-11H,3-6H2,1-2H3,(H,16,17)
InChIKeyRRTJEQLYLKYGNO-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.82
Rot. Bonds3

About 2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid

2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 63074431) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid
PubChem CID63074431
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid
SMILESCC(C)c1nccn1C1CCCCC1C(=O)O
InChIInChI=1S/C13H20N2O2/c1-9(2)12-14-7-8-15(12)11-6-4-3-5-10(11)13(16)17/h7-11H,3-6H2,1-2H3,(H,16,17)
InChIKeyRRTJEQLYLKYGNO-UHFFFAOYSA-N
XLogP2.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid (CID 63074431) is 2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid is CC(C)c1nccn1C1CCCCC1C(=O)O.
What is the InChIKey of 2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is RRTJEQLYLKYGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)12-14-7-8-15(12)11-6-4-3-5-10(11)13(16)17/h7-11H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid?
2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylimidazol-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63074431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).