5-octan-3-yl-1H-imidazole

C11H20N2 — CID 57097336

IUPAC5-octan-3-yl-1H-imidazole
SMILESCCCCCC(CC)c1cnc[nH]1
InChIInChI=1S/C11H20N2/c1-3-5-6-7-10(4-2)11-8-12-9-13-11/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyIZQQBGZSMLDWCE-UHFFFAOYSA-N
MW180.30 g/mol
LogP3.48
Rot. Bonds6

About 5-octan-3-yl-1H-imidazole

5-octan-3-yl-1H-imidazole (PubChem CID 57097336) has the molecular formula C11H20N2 and a molecular weight of 180.30 g/mol. Its IUPAC name is 5-octan-3-yl-1H-imidazole.

Molecular Properties

Compound Name5-octan-3-yl-1H-imidazole
PubChem CID57097336
Molecular FormulaC11H20N2
Molecular Weight180.30 g/mol
Exact Mass180.16
IUPAC Name5-octan-3-yl-1H-imidazole
SMILESCCCCCC(CC)c1cnc[nH]1
InChIInChI=1S/C11H20N2/c1-3-5-6-7-10(4-2)11-8-12-9-13-11/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyIZQQBGZSMLDWCE-UHFFFAOYSA-N
XLogP3.48
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-octan-3-yl-1H-imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-octan-3-yl-1H-imidazole?
The IUPAC name of 5-octan-3-yl-1H-imidazole (CID 57097336) is 5-octan-3-yl-1H-imidazole.
What is the SMILES notation for 5-octan-3-yl-1H-imidazole?
The canonical SMILES for 5-octan-3-yl-1H-imidazole is CCCCCC(CC)c1cnc[nH]1.
What is the InChIKey of 5-octan-3-yl-1H-imidazole?
The InChIKey is IZQQBGZSMLDWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-3-5-6-7-10(4-2)11-8-12-9-13-11/h8-10H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 5-octan-3-yl-1H-imidazole?
5-octan-3-yl-1H-imidazole has a molecular weight of 180.30 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octan-3-yl-1H-imidazole is sourced from PubChem (CID 57097336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).