5-(4-hexoxybutyl)-1,2,4-oxadiazole

C12H22N2O2 — CID 91141430

IUPAC5-(4-hexoxybutyl)-1,2,4-oxadiazole
SMILESCCCCCCOCCCCc1ncno1
InChIInChI=1S/C12H22N2O2/c1-2-3-4-6-9-15-10-7-5-8-12-13-11-14-16-12/h11H,2-10H2,1H3
InChIKeySBPXQTXRPAGCGI-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.99
Rot. Bonds10

About 5-(4-hexoxybutyl)-1,2,4-oxadiazole

5-(4-hexoxybutyl)-1,2,4-oxadiazole (PubChem CID 91141430) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 5-(4-hexoxybutyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-hexoxybutyl)-1,2,4-oxadiazole
PubChem CID91141430
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name5-(4-hexoxybutyl)-1,2,4-oxadiazole
SMILESCCCCCCOCCCCc1ncno1
InChIInChI=1S/C12H22N2O2/c1-2-3-4-6-9-15-10-7-5-8-12-13-11-14-16-12/h11H,2-10H2,1H3
InChIKeySBPXQTXRPAGCGI-UHFFFAOYSA-N
XLogP2.99
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-propoxypropyl)-1,2,4-oxadiazole
CID 91468959
5-(5-methoxypentyl)-1,2,4-oxadiazole
CID 67274675
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
N-methyl-3-(1,2,4-oxadiazol-5-yl)propan-1-amine
CID 82238026
5-ethyl-1,2,4-oxadiazole
CID 19928681

Frequently Asked Questions

What is the IUPAC name of 5-(4-hexoxybutyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-hexoxybutyl)-1,2,4-oxadiazole (CID 91141430) is 5-(4-hexoxybutyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-hexoxybutyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-hexoxybutyl)-1,2,4-oxadiazole is CCCCCCOCCCCc1ncno1.
What is the InChIKey of 5-(4-hexoxybutyl)-1,2,4-oxadiazole?
The InChIKey is SBPXQTXRPAGCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-3-4-6-9-15-10-7-5-8-12-13-11-14-16-12/h11H,2-10H2,1H3.
What are the key properties of 5-(4-hexoxybutyl)-1,2,4-oxadiazole?
5-(4-hexoxybutyl)-1,2,4-oxadiazole has a molecular weight of 226.32 g/mol, XLogP of 2.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexoxybutyl)-1,2,4-oxadiazole is sourced from PubChem (CID 91141430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).