butanoate;1-ethyl-3-methylimidazol-3-ium

C10H18N2O2 — CID 25056656

IUPACbutanoate;1-ethyl-3-methylimidazol-3-ium
SMILESCCCC(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C4H8O2/c1-3-8-5-4-7(2)6-8;1-2-3-4(5)6/h4-6H,3H2,1-2H3;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyIVNMMOVFFUWBRO-UHFFFAOYSA-M
MW198.27 g/mol
LogP-0.13
Rot. Bonds3

About butanoate;1-ethyl-3-methylimidazol-3-ium

butanoate;1-ethyl-3-methylimidazol-3-ium (PubChem CID 25056656) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is butanoate;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Namebutanoate;1-ethyl-3-methylimidazol-3-ium
PubChem CID25056656
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Namebutanoate;1-ethyl-3-methylimidazol-3-ium
SMILESCCCC(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C4H8O2/c1-3-8-5-4-7(2)6-8;1-2-3-4(5)6/h4-6H,3H2,1-2H3;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyIVNMMOVFFUWBRO-UHFFFAOYSA-M
XLogP-0.13
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.13
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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Frequently Asked Questions

What is the IUPAC name of butanoate;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of butanoate;1-ethyl-3-methylimidazol-3-ium (CID 25056656) is butanoate;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for butanoate;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for butanoate;1-ethyl-3-methylimidazol-3-ium is CCCC(=O)[O-].CCn1cc[n+](C)c1.
What is the InChIKey of butanoate;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is IVNMMOVFFUWBRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C4H8O2/c1-3-8-5-4-7(2)6-8;1-2-3-4(5)6/h4-6H,3H2,1-2H3;2-3H2,1H3,(H,5,6)/q+1;/p-1.
What are the key properties of butanoate;1-ethyl-3-methylimidazol-3-ium?
butanoate;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 198.27 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 25056656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).