3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid

C12H20N2O4 — CID 62965360

IUPAC3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCCCOCCc1nnc(CC(C)CC(=O)O)o1
InChIInChI=1S/C12H20N2O4/c1-3-5-17-6-4-10-13-14-11(18-10)7-9(2)8-12(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyUCKUZKZNKMYJEU-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.69
Rot. Bonds9

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

3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 62965360) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID62965360
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCCCOCCc1nnc(CC(C)CC(=O)O)o1
InChIInChI=1S/C12H20N2O4/c1-3-5-17-6-4-10-13-14-11(18-10)7-9(2)8-12(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyUCKUZKZNKMYJEU-UHFFFAOYSA-N
XLogP1.69
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
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 3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 62965360) is 3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid is CCCOCCc1nnc(CC(C)CC(=O)O)o1.
What is the InChIKey of 3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is UCKUZKZNKMYJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-5-17-6-4-10-13-14-11(18-10)7-9(2)8-12(15)16/h9H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 62965360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).