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

C11H16N2O2 — CID 4819

IUPAC3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
SMILESCCC1C(=O)OCC1Cc1cncn1C
InChIInChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
InChIKeyQCHFTSOMWOSFHM-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.16
Rot. Bonds3

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

3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one (PubChem CID 4819) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one.

Molecular Properties

Compound Name3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
PubChem CID4819
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
SMILESCCC1C(=O)OCC1Cc1cncn1C
InChIInChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
InChIKeyQCHFTSOMWOSFHM-UHFFFAOYSA-N
XLogP1.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one?
The IUPAC name of 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one (CID 4819) is 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one.
What is the SMILES notation for 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one?
The canonical SMILES for 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one is CCC1C(=O)OCC1Cc1cncn1C.
What is the InChIKey of 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one?
The InChIKey is QCHFTSOMWOSFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3.
What are the key properties of 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one?
3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one is sourced from PubChem (CID 4819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).