(4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate

C₁₃H₁₈N₂O₂ — CID 145057021

About (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate

(4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate (PubChem CID 145057021) has the molecular formula C₁₃H₁₈N₂O₂ and a molecular weight of 234.30 g/mol. Its IUPAC name is (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate.

Molecular Properties

• Compound Name: (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate
• PubChem CID: 145057021
• Molecular Formula: C₁₃H₁₈N₂O₂
• Molecular Weight: 234.30 g/mol
• Exact Mass: 234.14
• IUPAC Name: (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate
• SMILES: C=C1CC(OC(=O)n2ccnc2)CCC1(C)C
• InChI: InChI=1S/C13H18N2O2/c1-10-8-11(4-5-13(10,2)3)17-12(16)15-7-6-14-9-15/h6-7,9,11H,1,4-5,8H2,2-3H3
• InChIKey: QTLGHACMQKLROV-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	234.30
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate?

The IUPAC name of (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate (CID 145057021) is (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate.

What is the SMILES notation for (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate?

The canonical SMILES for (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate is C=C1CC(OC(=O)n2ccnc2)CCC1(C)C.

What is the InChIKey of (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate?

The InChIKey is QTLGHACMQKLROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10-8-11(4-5-13(10,2)3)17-12(16)15-7-6-14-9-15/h6-7,9,11H,1,4-5,8H2,2-3H3.

What are the key properties of (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate?

(4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate is sourced from PubChem (CID 145057021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145057021 — identifiers, structure, computed properties (public domain)

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