1-ethyl-3-methylimidazol-3-ium;octanoate

C14H26N2O2 — CID 87273581

IUPAC1-ethyl-3-methylimidazol-3-ium;octanoate
SMILESCCCCCCCC(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C8H16O2.C6H11N2/c1-2-3-4-5-6-7-8(9)10;1-3-8-5-4-7(2)6-8/h2-7H2,1H3,(H,9,10);4-6H,3H2,1-2H3/q;+1/p-1
InChIKeyZRZDBMBJJWYPNI-UHFFFAOYSA-M
MW254.37 g/mol
LogP1.43
Rot. Bonds7

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

1-ethyl-3-methylimidazol-3-ium;octanoate (PubChem CID 87273581) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;octanoate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;octanoate
PubChem CID87273581
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name1-ethyl-3-methylimidazol-3-ium;octanoate
SMILESCCCCCCCC(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C8H16O2.C6H11N2/c1-2-3-4-5-6-7-8(9)10;1-3-8-5-4-7(2)6-8/h2-7H2,1H3,(H,9,10);4-6H,3H2,1-2H3/q;+1/p-1
InChIKeyZRZDBMBJJWYPNI-UHFFFAOYSA-M
XLogP1.43
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;octanoate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;octanoate (CID 87273581) is 1-ethyl-3-methylimidazol-3-ium;octanoate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;octanoate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;octanoate is CCCCCCCC(=O)[O-].CCn1cc[n+](C)c1.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;octanoate?
The InChIKey is ZRZDBMBJJWYPNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O2.C6H11N2/c1-2-3-4-5-6-7-8(9)10;1-3-8-5-4-7(2)6-8/h2-7H2,1H3,(H,9,10);4-6H,3H2,1-2H3/q;+1/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;octanoate?
1-ethyl-3-methylimidazol-3-ium;octanoate has a molecular weight of 254.37 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;octanoate is sourced from PubChem (CID 87273581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).