methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate

C9H15N2O2+ — CID 102322812

IUPACmethyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate
SMILESCCn1cc[n+](CCC(=O)OC)c1
InChIInChI=1S/C9H15N2O2/c1-3-10-6-7-11(8-10)5-4-9(12)13-2/h6-8H,3-5H2,1-2H3/q+1
InChIKeyFXXVKVLEVBRHQO-UHFFFAOYSA-N
MW183.23 g/mol
LogP0.36
Rot. Bonds4

About methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate

methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate (PubChem CID 102322812) has the molecular formula C9H15N2O2+ and a molecular weight of 183.23 g/mol. Its IUPAC name is methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate
PubChem CID102322812
Molecular FormulaC9H15N2O2+
Molecular Weight183.23 g/mol
Exact Mass183.11
IUPAC Namemethyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate
SMILESCCn1cc[n+](CCC(=O)OC)c1
InChIInChI=1S/C9H15N2O2/c1-3-10-6-7-11(8-10)5-4-9(12)13-2/h6-8H,3-5H2,1-2H3/q+1
InChIKeyFXXVKVLEVBRHQO-UHFFFAOYSA-N
XLogP0.36
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide
CID 172695863
3-(2-ethoxyethoxy)propanoate;1-(2-ethoxyethyl)-3-ethylimidazol-1-ium
CID 118645263
12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide
CID 87382533
dimethyl phosphate;1-ethyl-3-octylimidazol-3-ium
CID 89414387
4-(3-butylimidazol-1-ium-1-yl)butanoate
CID 165151907
1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 118040993
3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonyl chloride
CID 101342298
(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate
CID 166148898
2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide
CID 144847445
amino 2-(3-propylimidazol-1-ium-1-yl)acetate
CID 123676796
1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium
CID 125115389
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate?
The IUPAC name of methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate (CID 102322812) is methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate.
What is the SMILES notation for methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate?
The canonical SMILES for methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate is CCn1cc[n+](CCC(=O)OC)c1.
What is the InChIKey of methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate?
The InChIKey is FXXVKVLEVBRHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2O2/c1-3-10-6-7-11(8-10)5-4-9(12)13-2/h6-8H,3-5H2,1-2H3/q+1.
What are the key properties of methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate?
methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate has a molecular weight of 183.23 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate is sourced from PubChem (CID 102322812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).