5-(7-methyloct-3-ynyl)-1H-imidazole

C12H18N2 — CID 10012754

IUPAC5-(7-methyloct-3-ynyl)-1H-imidazole
SMILESCC(C)CCC#CCCc1cnc[nH]1
InChIInChI=1S/C12H18N2/c1-11(2)7-5-3-4-6-8-12-9-13-10-14-12/h9-11H,5-8H2,1-2H3,(H,13,14)
InChIKeyFGSZNBGTIGFMGN-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.78
Rot. Bonds4

About 5-(7-methyloct-3-ynyl)-1H-imidazole

5-(7-methyloct-3-ynyl)-1H-imidazole (PubChem CID 10012754) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 5-(7-methyloct-3-ynyl)-1H-imidazole.

Molecular Properties

Compound Name5-(7-methyloct-3-ynyl)-1H-imidazole
PubChem CID10012754
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name5-(7-methyloct-3-ynyl)-1H-imidazole
SMILESCC(C)CCC#CCCc1cnc[nH]1
InChIInChI=1S/C12H18N2/c1-11(2)7-5-3-4-6-8-12-9-13-10-14-12/h9-11H,5-8H2,1-2H3,(H,13,14)
InChIKeyFGSZNBGTIGFMGN-UHFFFAOYSA-N
XLogP2.78
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.78
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-methyloct-3-ynyl)-1H-imidazole?
The IUPAC name of 5-(7-methyloct-3-ynyl)-1H-imidazole (CID 10012754) is 5-(7-methyloct-3-ynyl)-1H-imidazole.
What is the SMILES notation for 5-(7-methyloct-3-ynyl)-1H-imidazole?
The canonical SMILES for 5-(7-methyloct-3-ynyl)-1H-imidazole is CC(C)CCC#CCCc1cnc[nH]1.
What is the InChIKey of 5-(7-methyloct-3-ynyl)-1H-imidazole?
The InChIKey is FGSZNBGTIGFMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-11(2)7-5-3-4-6-8-12-9-13-10-14-12/h9-11H,5-8H2,1-2H3,(H,13,14).
What are the key properties of 5-(7-methyloct-3-ynyl)-1H-imidazole?
5-(7-methyloct-3-ynyl)-1H-imidazole has a molecular weight of 190.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methyloct-3-ynyl)-1H-imidazole is sourced from PubChem (CID 10012754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).