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

C16H26N2 — CID 14403473

IUPAC1-butyl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole
SMILESCCCCn1cncc1/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H26N2/c1-5-6-10-18-13-17-12-16(18)11-15(4)9-7-8-14(2)3/h8,11-13H,5-7,9-10H2,1-4H3/b15-11+
InChIKeyNRTWUXNSEFJPGQ-RVDMUPIBSA-N
MW246.40 g/mol
LogP4.83
Rot. Bonds7

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

1-butyl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole (PubChem CID 14403473) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-butyl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole.

Molecular Properties

Compound Name1-butyl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole
PubChem CID14403473
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-butyl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole
SMILESCCCCn1cncc1/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H26N2/c1-5-6-10-18-13-17-12-16(18)11-15(4)9-7-8-14(2)3/h8,11-13H,5-7,9-10H2,1-4H3/b15-11+
InChIKeyNRTWUXNSEFJPGQ-RVDMUPIBSA-N
XLogP4.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.83
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-butyl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole?
The IUPAC name of 1-butyl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole (CID 14403473) is 1-butyl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole.
What is the SMILES notation for 1-butyl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole?
The canonical SMILES for 1-butyl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole is CCCCn1cncc1/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-butyl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole?
The InChIKey is NRTWUXNSEFJPGQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H26N2/c1-5-6-10-18-13-17-12-16(18)11-15(4)9-7-8-14(2)3/h8,11-13H,5-7,9-10H2,1-4H3/b15-11+.
What are the key properties of 1-butyl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole?
1-butyl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole has a molecular weight of 246.40 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]imidazole is sourced from PubChem (CID 14403473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).