5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid

C11H18N2O3 — CID 43446819

IUPAC5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid
SMILESCC(C)(C)c1noc(CCCCC(=O)O)n1
InChIInChI=1S/C11H18N2O3/c1-11(2,3)10-12-8(16-13-10)6-4-5-7-9(14)15/h4-7H2,1-3H3,(H,14,15)
InChIKeyPMWKKHWKMNTKMW-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.16
Rot. Bonds5

About 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid

5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid (PubChem CID 43446819) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid.

Molecular Properties

Compound Name5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid
PubChem CID43446819
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid
SMILESCC(C)(C)c1noc(CCCCC(=O)O)n1
InChIInChI=1S/C11H18N2O3/c1-11(2,3)10-12-8(16-13-10)6-4-5-7-9(14)15/h4-7H2,1-3H3,(H,14,15)
InChIKeyPMWKKHWKMNTKMW-UHFFFAOYSA-N
XLogP2.16
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid?
The IUPAC name of 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid (CID 43446819) is 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid.
What is the SMILES notation for 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid?
The canonical SMILES for 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid is CC(C)(C)c1noc(CCCCC(=O)O)n1.
What is the InChIKey of 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid?
The InChIKey is PMWKKHWKMNTKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)10-12-8(16-13-10)6-4-5-7-9(14)15/h4-7H2,1-3H3,(H,14,15).
What are the key properties of 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid?
5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid has a molecular weight of 226.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid is sourced from PubChem (CID 43446819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).