5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole

C14H20N2 — CID 6450823

IUPAC5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole
SMILESCC(C)(C)CCC#C[C@@H]1C[C@H]1c1cnc[nH]1
InChIInChI=1S/C14H20N2/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13/h9-12H,5,7-8H2,1-3H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyCVKJAXCQPFOAIN-VXGBXAGGSA-N
MW216.33 g/mol
LogP3.34
Rot. Bonds2

About 5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole

5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole (PubChem CID 6450823) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole.

Molecular Properties

Compound Name5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole
PubChem CID6450823
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole
SMILESCC(C)(C)CCC#C[C@@H]1C[C@H]1c1cnc[nH]1
InChIInChI=1S/C14H20N2/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13/h9-12H,5,7-8H2,1-3H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyCVKJAXCQPFOAIN-VXGBXAGGSA-N
XLogP3.34
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole?
The IUPAC name of 5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole (CID 6450823) is 5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole.
What is the SMILES notation for 5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole?
The canonical SMILES for 5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole is CC(C)(C)CCC#C[C@@H]1C[C@H]1c1cnc[nH]1.
What is the InChIKey of 5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole?
The InChIKey is CVKJAXCQPFOAIN-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H20N2/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13/h9-12H,5,7-8H2,1-3H3,(H,15,16)/t11-,12-/m1/s1.
What are the key properties of 5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole?
5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole has a molecular weight of 216.33 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-(5,5-dimethylhex-1-ynyl)cyclopropyl]-1H-imidazole is sourced from PubChem (CID 6450823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).