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

C13H18N2O2 — CID 145057021

IUPAC(4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate
SMILESC=C1CC(OC(=O)n2ccnc2)CCC1(C)C
InChIInChI=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
InChIKeyQTLGHACMQKLROV-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.00
Rot. Bonds1

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 CID145057021
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate
SMILESC=C1CC(OC(=O)n2ccnc2)CCC1(C)C
InChIInChI=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
InChIKeyQTLGHACMQKLROV-UHFFFAOYSA-N
XLogP3.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).