2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole

C13H20N2 — CID 57339816

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole
SMILESCC(C)=CCC/C(C)=C/Cc1ncc[nH]1
InChIInChI=1S/C13H20N2/c1-11(2)5-4-6-12(3)7-8-13-14-9-10-15-13/h5,7,9-10H,4,6,8H2,1-3H3,(H,14,15)/b12-7+
InChIKeyILOXEPYJYBNBIU-KPKJPENVSA-N
MW204.32 g/mol
LogP3.64
Rot. Bonds5

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole (PubChem CID 57339816) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole
PubChem CID57339816
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole
SMILESCC(C)=CCC/C(C)=C/Cc1ncc[nH]1
InChIInChI=1S/C13H20N2/c1-11(2)5-4-6-12(3)7-8-13-14-9-10-15-13/h5,7,9-10H,4,6,8H2,1-3H3,(H,14,15)/b12-7+
InChIKeyILOXEPYJYBNBIU-KPKJPENVSA-N
XLogP3.64
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole (CID 57339816) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole is CC(C)=CCC/C(C)=C/Cc1ncc[nH]1.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole?
The InChIKey is ILOXEPYJYBNBIU-KPKJPENVSA-N. The full InChI is InChI=1S/C13H20N2/c1-11(2)5-4-6-12(3)7-8-13-14-9-10-15-13/h5,7,9-10H,4,6,8H2,1-3H3,(H,14,15)/b12-7+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole has a molecular weight of 204.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-imidazole is sourced from PubChem (CID 57339816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).