4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate

C10H16N2O3 — CID 165151891

IUPAC4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate
SMILESCOCCn1cc[n+](CCCC(=O)[O-])c1
InChIInChI=1S/C10H16N2O3/c1-15-8-7-12-6-5-11(9-12)4-2-3-10(13)14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyUGUFADVFYYTCQR-UHFFFAOYSA-N
MW212.25 g/mol
LogP-1.05
Rot. Bonds7

About 4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate

4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate (PubChem CID 165151891) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate.

Molecular Properties

Compound Name4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate
PubChem CID165151891
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate
SMILESCOCCn1cc[n+](CCCC(=O)[O-])c1
InChIInChI=1S/C10H16N2O3/c1-15-8-7-12-6-5-11(9-12)4-2-3-10(13)14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyUGUFADVFYYTCQR-UHFFFAOYSA-N
XLogP-1.05
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
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 4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate?
The IUPAC name of 4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate (CID 165151891) is 4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate.
What is the SMILES notation for 4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate?
The canonical SMILES for 4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate is COCCn1cc[n+](CCCC(=O)[O-])c1.
What is the InChIKey of 4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate?
The InChIKey is UGUFADVFYYTCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-15-8-7-12-6-5-11(9-12)4-2-3-10(13)14/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate?
4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate has a molecular weight of 212.25 g/mol, XLogP of -1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethyl)imidazol-1-ium-1-yl]butanoate is sourced from PubChem (CID 165151891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).