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

C17H28N2 — CID 14403474

IUPAC5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-pentylimidazole
SMILESCCCCCn1cncc1/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H28N2/c1-5-6-7-11-19-14-18-13-17(19)12-16(4)10-8-9-15(2)3/h9,12-14H,5-8,10-11H2,1-4H3/b16-12+
InChIKeyAGTHHOQYAQDNSL-FOWTUZBSSA-N
MW260.43 g/mol
LogP5.22
Rot. Bonds8

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

5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-pentylimidazole (PubChem CID 14403474) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-pentylimidazole.

Molecular Properties

Compound Name5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-pentylimidazole
PubChem CID14403474
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-pentylimidazole
SMILESCCCCCn1cncc1/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H28N2/c1-5-6-7-11-19-14-18-13-17(19)12-16(4)10-8-9-15(2)3/h9,12-14H,5-8,10-11H2,1-4H3/b16-12+
InChIKeyAGTHHOQYAQDNSL-FOWTUZBSSA-N
XLogP5.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-pentylimidazole?
The IUPAC name of 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-pentylimidazole (CID 14403474) is 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-pentylimidazole.
What is the SMILES notation for 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-pentylimidazole?
The canonical SMILES for 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-pentylimidazole is CCCCCn1cncc1/C=C(\C)CCC=C(C)C.
What is the InChIKey of 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-pentylimidazole?
The InChIKey is AGTHHOQYAQDNSL-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H28N2/c1-5-6-7-11-19-14-18-13-17(19)12-16(4)10-8-9-15(2)3/h9,12-14H,5-8,10-11H2,1-4H3/b16-12+.
What are the key properties of 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-pentylimidazole?
5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-pentylimidazole has a molecular weight of 260.43 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-pentylimidazole is sourced from PubChem (CID 14403474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).