4-(3-butylimidazol-1-ium-1-yl)butanoate

C11H18N2O2 — CID 165151907

IUPAC4-(3-butylimidazol-1-ium-1-yl)butanoate
SMILESCCCCn1cc[n+](CCCC(=O)[O-])c1
InChIInChI=1S/C11H18N2O2/c1-2-3-6-12-8-9-13(10-12)7-4-5-11(14)15/h8-10H,2-7H2,1H3
InChIKeyVIFOCQHRIKUETP-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.11
Rot. Bonds7

About 4-(3-butylimidazol-1-ium-1-yl)butanoate

4-(3-butylimidazol-1-ium-1-yl)butanoate (PubChem CID 165151907) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-(3-butylimidazol-1-ium-1-yl)butanoate.

Molecular Properties

Compound Name4-(3-butylimidazol-1-ium-1-yl)butanoate
PubChem CID165151907
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name4-(3-butylimidazol-1-ium-1-yl)butanoate
SMILESCCCCn1cc[n+](CCCC(=O)[O-])c1
InChIInChI=1S/C11H18N2O2/c1-2-3-6-12-8-9-13(10-12)7-4-5-11(14)15/h8-10H,2-7H2,1H3
InChIKeyVIFOCQHRIKUETP-UHFFFAOYSA-N
XLogP0.11
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dioctylimidazol-1-ium acetate
CID 142550854
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209

Frequently Asked Questions

What is the IUPAC name of 4-(3-butylimidazol-1-ium-1-yl)butanoate?
The IUPAC name of 4-(3-butylimidazol-1-ium-1-yl)butanoate (CID 165151907) is 4-(3-butylimidazol-1-ium-1-yl)butanoate.
What is the SMILES notation for 4-(3-butylimidazol-1-ium-1-yl)butanoate?
The canonical SMILES for 4-(3-butylimidazol-1-ium-1-yl)butanoate is CCCCn1cc[n+](CCCC(=O)[O-])c1.
What is the InChIKey of 4-(3-butylimidazol-1-ium-1-yl)butanoate?
The InChIKey is VIFOCQHRIKUETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-2-3-6-12-8-9-13(10-12)7-4-5-11(14)15/h8-10H,2-7H2,1H3.
What are the key properties of 4-(3-butylimidazol-1-ium-1-yl)butanoate?
4-(3-butylimidazol-1-ium-1-yl)butanoate has a molecular weight of 210.28 g/mol, XLogP of 0.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butylimidazol-1-ium-1-yl)butanoate is sourced from PubChem (CID 165151907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).