4-(3-ethylimidazol-1-ium-1-yl)butanoic acid

C9H15N2O2+ — CID 101204124

IUPAC4-(3-ethylimidazol-1-ium-1-yl)butanoic acid
SMILESCCn1cc[n+](CCCC(=O)O)c1
InChIInChI=1S/C9H14N2O2/c1-2-10-6-7-11(8-10)5-3-4-9(12)13/h6-8H,2-5H2,1H3/p+1
InChIKeyOXKPHWUACSTNOO-UHFFFAOYSA-O
MW183.23 g/mol
LogP0.66
Rot. Bonds5

About 4-(3-ethylimidazol-1-ium-1-yl)butanoic acid

4-(3-ethylimidazol-1-ium-1-yl)butanoic acid (PubChem CID 101204124) has the molecular formula C9H15N2O2+ and a molecular weight of 183.23 g/mol. Its IUPAC name is 4-(3-ethylimidazol-1-ium-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-ethylimidazol-1-ium-1-yl)butanoic acid
PubChem CID101204124
Molecular FormulaC9H15N2O2+
Molecular Weight183.23 g/mol
Exact Mass183.11
IUPAC Name4-(3-ethylimidazol-1-ium-1-yl)butanoic acid
SMILESCCn1cc[n+](CCCC(=O)O)c1
InChIInChI=1S/C9H14N2O2/c1-2-10-6-7-11(8-10)5-3-4-9(12)13/h6-8H,2-5H2,1H3/p+1
InChIKeyOXKPHWUACSTNOO-UHFFFAOYSA-O
XLogP0.66
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-ethylimidazol-1-ium
CID 10313448
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate
CID 102322812
1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate
CID 175511750
dodecakis(1-butyl-3-ethylimidazol-1-ium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 173063485
3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride
CID 101342298
4-(3-butylimidazol-1-ium-1-yl)butanoate
CID 165151907
1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride
CID 141218424
3-[3-(4-imino-5-methylhex-5-enyl)imidazol-3-ium-1-yl]propanoic acid
CID 175225988
6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate
CID 87382982
3-(2-ethoxyethoxy)propanoate;1-(2-ethoxyethyl)-3-ethylimidazol-1-ium
CID 118645263

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylimidazol-1-ium-1-yl)butanoic acid?
The IUPAC name of 4-(3-ethylimidazol-1-ium-1-yl)butanoic acid (CID 101204124) is 4-(3-ethylimidazol-1-ium-1-yl)butanoic acid.
What is the SMILES notation for 4-(3-ethylimidazol-1-ium-1-yl)butanoic acid?
The canonical SMILES for 4-(3-ethylimidazol-1-ium-1-yl)butanoic acid is CCn1cc[n+](CCCC(=O)O)c1.
What is the InChIKey of 4-(3-ethylimidazol-1-ium-1-yl)butanoic acid?
The InChIKey is OXKPHWUACSTNOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N2O2/c1-2-10-6-7-11(8-10)5-3-4-9(12)13/h6-8H,2-5H2,1H3/p+1.
What are the key properties of 4-(3-ethylimidazol-1-ium-1-yl)butanoic acid?
4-(3-ethylimidazol-1-ium-1-yl)butanoic acid has a molecular weight of 183.23 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylimidazol-1-ium-1-yl)butanoic acid is sourced from PubChem (CID 101204124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).