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

C12H20N2O4 — CID 62934121

IUPAC4-[5-(2-ethoxyethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCCOCCc1nnc(CC(C)(C)CC(=O)O)o1
InChIInChI=1S/C12H20N2O4/c1-4-17-6-5-9-13-14-10(18-9)7-12(2,3)8-11(15)16/h4-8H2,1-3H3,(H,15,16)
InChIKeySSFLCFDVPYIVMG-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.69
Rot. Bonds8

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

4-[5-(2-ethoxyethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 62934121) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[5-(2-ethoxyethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-(2-ethoxyethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID62934121
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name4-[5-(2-ethoxyethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCCOCCc1nnc(CC(C)(C)CC(=O)O)o1
InChIInChI=1S/C12H20N2O4/c1-4-17-6-5-9-13-14-10(18-9)7-12(2,3)8-11(15)16/h4-8H2,1-3H3,(H,15,16)
InChIKeySSFLCFDVPYIVMG-UHFFFAOYSA-N
XLogP1.69
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.69
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 4-[5-(2-ethoxyethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[5-(2-ethoxyethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (CID 62934121) is 4-[5-(2-ethoxyethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-(2-ethoxyethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[5-(2-ethoxyethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is CCOCCc1nnc(CC(C)(C)CC(=O)O)o1.
What is the InChIKey of 4-[5-(2-ethoxyethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is SSFLCFDVPYIVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-17-6-5-9-13-14-10(18-9)7-12(2,3)8-11(15)16/h4-8H2,1-3H3,(H,15,16).
What are the key properties of 4-[5-(2-ethoxyethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
4-[5-(2-ethoxyethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-ethoxyethyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 62934121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).