2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid

C13H22N2O4 — CID 106814863

IUPAC2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid
SMILESCCOCCc1noc(CC(CC)(CC)C(=O)O)n1
InChIInChI=1S/C13H22N2O4/c1-4-13(5-2,12(16)17)9-11-14-10(15-19-11)7-8-18-6-3/h4-9H2,1-3H3,(H,16,17)
InChIKeyWDWUXVVMIKOHGY-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.08
Rot. Bonds9

About 2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid

2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid (PubChem CID 106814863) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid
PubChem CID106814863
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid
SMILESCCOCCc1noc(CC(CC)(CC)C(=O)O)n1
InChIInChI=1S/C13H22N2O4/c1-4-13(5-2,12(16)17)9-11-14-10(15-19-11)7-8-18-6-3/h4-9H2,1-3H3,(H,16,17)
InChIKeyWDWUXVVMIKOHGY-UHFFFAOYSA-N
XLogP2.08
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid (CID 106814863) is 2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid is CCOCCc1noc(CC(CC)(CC)C(=O)O)n1.
What is the InChIKey of 2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid?
The InChIKey is WDWUXVVMIKOHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-4-13(5-2,12(16)17)9-11-14-10(15-19-11)7-8-18-6-3/h4-9H2,1-3H3,(H,16,17).
What are the key properties of 2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid?
2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 106814863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).