5-(7,7-dimethyloct-3-ynyl)-1H-imidazole

C13H20N2 — CID 10219888

IUPAC5-(7,7-dimethyloct-3-ynyl)-1H-imidazole
SMILESCC(C)(C)CCC#CCCc1cnc[nH]1
InChIInChI=1S/C13H20N2/c1-13(2,3)9-7-5-4-6-8-12-10-14-11-15-12/h10-11H,6-9H2,1-3H3,(H,14,15)
InChIKeyCNQBABLURIQXNU-UHFFFAOYSA-N
MW204.32 g/mol
LogP3.17
Rot. Bonds3

About 5-(7,7-dimethyloct-3-ynyl)-1H-imidazole

5-(7,7-dimethyloct-3-ynyl)-1H-imidazole (PubChem CID 10219888) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 5-(7,7-dimethyloct-3-ynyl)-1H-imidazole.

Molecular Properties

Compound Name5-(7,7-dimethyloct-3-ynyl)-1H-imidazole
PubChem CID10219888
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name5-(7,7-dimethyloct-3-ynyl)-1H-imidazole
SMILESCC(C)(C)CCC#CCCc1cnc[nH]1
InChIInChI=1S/C13H20N2/c1-13(2,3)9-7-5-4-6-8-12-10-14-11-15-12/h10-11H,6-9H2,1-3H3,(H,14,15)
InChIKeyCNQBABLURIQXNU-UHFFFAOYSA-N
XLogP3.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.17
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-(7,7-dimethyloct-3-ynyl)-1H-imidazole?
The IUPAC name of 5-(7,7-dimethyloct-3-ynyl)-1H-imidazole (CID 10219888) is 5-(7,7-dimethyloct-3-ynyl)-1H-imidazole.
What is the SMILES notation for 5-(7,7-dimethyloct-3-ynyl)-1H-imidazole?
The canonical SMILES for 5-(7,7-dimethyloct-3-ynyl)-1H-imidazole is CC(C)(C)CCC#CCCc1cnc[nH]1.
What is the InChIKey of 5-(7,7-dimethyloct-3-ynyl)-1H-imidazole?
The InChIKey is CNQBABLURIQXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-13(2,3)9-7-5-4-6-8-12-10-14-11-15-12/h10-11H,6-9H2,1-3H3,(H,14,15).
What are the key properties of 5-(7,7-dimethyloct-3-ynyl)-1H-imidazole?
5-(7,7-dimethyloct-3-ynyl)-1H-imidazole has a molecular weight of 204.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7,7-dimethyloct-3-ynyl)-1H-imidazole is sourced from PubChem (CID 10219888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).