5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid

C12H20N2O4 — CID 113382224

IUPAC5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
SMILESCOC(C)CCc1nnc(CCCCC(=O)O)o1
InChIInChI=1S/C12H20N2O4/c1-9(17-2)7-8-11-14-13-10(18-11)5-3-4-6-12(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyJMZJSYNGFLEFGP-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.83
Rot. Bonds9

About 5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid

5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid (PubChem CID 113382224) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
PubChem CID113382224
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
SMILESCOC(C)CCc1nnc(CCCCC(=O)O)o1
InChIInChI=1S/C12H20N2O4/c1-9(17-2)7-8-11-14-13-10(18-11)5-3-4-6-12(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyJMZJSYNGFLEFGP-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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 5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The IUPAC name of 5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid (CID 113382224) is 5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid.
What is the SMILES notation for 5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The canonical SMILES for 5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid is COC(C)CCc1nnc(CCCCC(=O)O)o1.
What is the InChIKey of 5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The InChIKey is JMZJSYNGFLEFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-9(17-2)7-8-11-14-13-10(18-11)5-3-4-6-12(15)16/h9H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid is sourced from PubChem (CID 113382224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).