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

C14H23N2O3+ — CID 90678972

IUPAC3-ethyl-4-[[1-(3-hydroxypropyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one
SMILESCCC1C(=O)OCC1Cc1c[n+](CCCO)cn1C
InChIInChI=1S/C14H23N2O3/c1-3-13-11(9-19-14(13)18)7-12-8-16(5-4-6-17)10-15(12)2/h8,10-11,13,17H,3-7,9H2,1-2H3/q+1
InChIKeyPKEYQLDSTUWHHW-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.44
Rot. Bonds6

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

3-ethyl-4-[[1-(3-hydroxypropyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one (PubChem CID 90678972) has the molecular formula C14H23N2O3+ and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-ethyl-4-[[1-(3-hydroxypropyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one.

Molecular Properties

Compound Name3-ethyl-4-[[1-(3-hydroxypropyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one
PubChem CID90678972
Molecular FormulaC14H23N2O3+
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name3-ethyl-4-[[1-(3-hydroxypropyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one
SMILESCCC1C(=O)OCC1Cc1c[n+](CCCO)cn1C
InChIInChI=1S/C14H23N2O3/c1-3-13-11(9-19-14(13)18)7-12-8-16(5-4-6-17)10-15(12)2/h8,10-11,13,17H,3-7,9H2,1-2H3/q+1
InChIKeyPKEYQLDSTUWHHW-UHFFFAOYSA-N
XLogP0.44
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.44
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-(3-hydroxypropyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one?
The IUPAC name of 3-ethyl-4-[[1-(3-hydroxypropyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one (CID 90678972) is 3-ethyl-4-[[1-(3-hydroxypropyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one.
What is the SMILES notation for 3-ethyl-4-[[1-(3-hydroxypropyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one?
The canonical SMILES for 3-ethyl-4-[[1-(3-hydroxypropyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one is CCC1C(=O)OCC1Cc1c[n+](CCCO)cn1C.
What is the InChIKey of 3-ethyl-4-[[1-(3-hydroxypropyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one?
The InChIKey is PKEYQLDSTUWHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2O3/c1-3-13-11(9-19-14(13)18)7-12-8-16(5-4-6-17)10-15(12)2/h8,10-11,13,17H,3-7,9H2,1-2H3/q+1.
What are the key properties of 3-ethyl-4-[[1-(3-hydroxypropyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one?
3-ethyl-4-[[1-(3-hydroxypropyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one has a molecular weight of 267.35 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[1-(3-hydroxypropyl)-3-methylimidazol-1-ium-4-yl]methyl]oxolan-2-one is sourced from PubChem (CID 90678972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).