2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate

C15H23N2O4+ — CID 90678974

IUPAC2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate
SMILESCCC1C(=O)OCC1Cc1c[n+](CCOC(C)=O)cn1C
InChIInChI=1S/C15H23N2O4/c1-4-14-12(9-21-15(14)19)7-13-8-17(10-16(13)3)5-6-20-11(2)18/h8,10,12,14H,4-7,9H2,1-3H3/q+1
InChIKeyYASNEHSSJPVBHD-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.62
Rot. Bonds6

About 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate

2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate (PubChem CID 90678974) has the molecular formula C15H23N2O4+ and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate
PubChem CID90678974
Molecular FormulaC15H23N2O4+
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate
SMILESCCC1C(=O)OCC1Cc1c[n+](CCOC(C)=O)cn1C
InChIInChI=1S/C15H23N2O4/c1-4-14-12(9-21-15(14)19)7-13-8-17(10-16(13)3)5-6-20-11(2)18/h8,10,12,14H,4-7,9H2,1-3H3/q+1
InChIKeyYASNEHSSJPVBHD-UHFFFAOYSA-N
XLogP0.62
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate (CID 90678974) is 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate is CCC1C(=O)OCC1Cc1c[n+](CCOC(C)=O)cn1C.
What is the InChIKey of 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate?
The InChIKey is YASNEHSSJPVBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N2O4/c1-4-14-12(9-21-15(14)19)7-13-8-17(10-16(13)3)5-6-20-11(2)18/h8,10,12,14H,4-7,9H2,1-3H3/q+1.
What are the key properties of 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate?
2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate has a molecular weight of 295.36 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethyl-5-oxooxolan-3-yl)methyl]-3-methylimidazol-1-ium-1-yl]ethyl acetate is sourced from PubChem (CID 90678974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).