3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one

C13H21N2O3+ — CID 90678970

IUPAC3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one
SMILESCCC1C(=O)OCC1Cc1c[n+](CCO)cn1C
InChIInChI=1S/C13H21N2O3/c1-3-12-10(8-18-13(12)17)6-11-7-15(4-5-16)9-14(11)2/h7,9-10,12,16H,3-6,8H2,1-2H3/q+1
InChIKeyAEGXMVWBFPNILG-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.05
Rot. Bonds5

About 3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one

3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one (PubChem CID 90678970) has the molecular formula C13H21N2O3+ and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one.

Molecular Properties

Compound Name3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one
PubChem CID90678970
Molecular FormulaC13H21N2O3+
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one
SMILESCCC1C(=O)OCC1Cc1c[n+](CCO)cn1C
InChIInChI=1S/C13H21N2O3/c1-3-12-10(8-18-13(12)17)6-11-7-15(4-5-16)9-14(11)2/h7,9-10,12,16H,3-6,8H2,1-2H3/q+1
InChIKeyAEGXMVWBFPNILG-UHFFFAOYSA-N
XLogP0.05
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one?
The IUPAC name of 3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one (CID 90678970) is 3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one.
What is the SMILES notation for 3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one?
The canonical SMILES for 3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one is CCC1C(=O)OCC1Cc1c[n+](CCO)cn1C.
What is the InChIKey of 3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one?
The InChIKey is AEGXMVWBFPNILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O3/c1-3-12-10(8-18-13(12)17)6-11-7-15(4-5-16)9-14(11)2/h7,9-10,12,16H,3-6,8H2,1-2H3/q+1.
What are the key properties of 3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one?
3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one has a molecular weight of 253.32 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[1-(2-hydroxyethyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one is sourced from PubChem (CID 90678970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).