1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole

C16H26N2 — CID 6442774

IUPAC1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole
SMILESCCC(C)n1cncc1/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H26N2/c1-6-15(5)18-12-17-11-16(18)10-14(4)9-7-8-13(2)3/h8,10-12,15H,6-7,9H2,1-5H3/b14-10+
InChIKeyUECISOAFWFPQAW-GXDHUFHOSA-N
MW246.40 g/mol
LogP5.00
Rot. Bonds6

About 1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole

1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole (PubChem CID 6442774) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole.

Molecular Properties

Compound Name1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole
PubChem CID6442774
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole
SMILESCCC(C)n1cncc1/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H26N2/c1-6-15(5)18-12-17-11-16(18)10-14(4)9-7-8-13(2)3/h8,10-12,15H,6-7,9H2,1-5H3/b14-10+
InChIKeyUECISOAFWFPQAW-GXDHUFHOSA-N
XLogP5.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole?
The IUPAC name of 1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole (CID 6442774) is 1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole.
What is the SMILES notation for 1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole?
The canonical SMILES for 1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole is CCC(C)n1cncc1/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole?
The InChIKey is UECISOAFWFPQAW-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H26N2/c1-6-15(5)18-12-17-11-16(18)10-14(4)9-7-8-13(2)3/h8,10-12,15H,6-7,9H2,1-5H3/b14-10+.
What are the key properties of 1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole?
1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole has a molecular weight of 246.40 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole is sourced from PubChem (CID 6442774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).