3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde

C12H18N2O — CID 66146176

IUPAC3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde
SMILESCC1CC(C)CC(n2cncc2C=O)C1
InChIInChI=1S/C12H18N2O/c1-9-3-10(2)5-11(4-9)14-8-13-6-12(14)7-15/h6-11H,3-5H2,1-2H3
InChIKeyPVMQOTMEMKKKQJ-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.69
Rot. Bonds2

About 3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde

3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde (PubChem CID 66146176) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde
PubChem CID66146176
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde
SMILESCC1CC(C)CC(n2cncc2C=O)C1
InChIInChI=1S/C12H18N2O/c1-9-3-10(2)5-11(4-9)14-8-13-6-12(14)7-15/h6-11H,3-5H2,1-2H3
InChIKeyPVMQOTMEMKKKQJ-UHFFFAOYSA-N
XLogP2.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde?
The IUPAC name of 3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde (CID 66146176) is 3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde.
What is the SMILES notation for 3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde?
The canonical SMILES for 3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde is CC1CC(C)CC(n2cncc2C=O)C1.
What is the InChIKey of 3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde?
The InChIKey is PVMQOTMEMKKKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-9-3-10(2)5-11(4-9)14-8-13-6-12(14)7-15/h6-11H,3-5H2,1-2H3.
What are the key properties of 3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde?
3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde has a molecular weight of 206.29 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylcyclohexyl)imidazole-4-carbaldehyde is sourced from PubChem (CID 66146176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).