5-octyl-3-pyridin-3-yl-1,2-oxazole

C16H22N2O — CID 91726224

IUPAC5-octyl-3-pyridin-3-yl-1,2-oxazole
SMILESCCCCCCCCc1cc(-c2cccnc2)no1
InChIInChI=1S/C16H22N2O/c1-2-3-4-5-6-7-10-15-12-16(18-19-15)14-9-8-11-17-13-14/h8-9,11-13H,2-7,10H2,1H3
InChIKeyMTXGAVDMKPNSLG-UHFFFAOYSA-N
MW258.37 g/mol
LogP4.64
Rot. Bonds8

About 5-octyl-3-pyridin-3-yl-1,2-oxazole

5-octyl-3-pyridin-3-yl-1,2-oxazole (PubChem CID 91726224) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 5-octyl-3-pyridin-3-yl-1,2-oxazole.

Molecular Properties

Compound Name5-octyl-3-pyridin-3-yl-1,2-oxazole
PubChem CID91726224
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name5-octyl-3-pyridin-3-yl-1,2-oxazole
SMILESCCCCCCCCc1cc(-c2cccnc2)no1
InChIInChI=1S/C16H22N2O/c1-2-3-4-5-6-7-10-15-12-16(18-19-15)14-9-8-11-17-13-14/h8-9,11-13H,2-7,10H2,1H3
InChIKeyMTXGAVDMKPNSLG-UHFFFAOYSA-N
XLogP4.64
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-octyl-3-pyridin-3-yl-1,2-oxazole?
The IUPAC name of 5-octyl-3-pyridin-3-yl-1,2-oxazole (CID 91726224) is 5-octyl-3-pyridin-3-yl-1,2-oxazole.
What is the SMILES notation for 5-octyl-3-pyridin-3-yl-1,2-oxazole?
The canonical SMILES for 5-octyl-3-pyridin-3-yl-1,2-oxazole is CCCCCCCCc1cc(-c2cccnc2)no1.
What is the InChIKey of 5-octyl-3-pyridin-3-yl-1,2-oxazole?
The InChIKey is MTXGAVDMKPNSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-3-4-5-6-7-10-15-12-16(18-19-15)14-9-8-11-17-13-14/h8-9,11-13H,2-7,10H2,1H3.
What are the key properties of 5-octyl-3-pyridin-3-yl-1,2-oxazole?
5-octyl-3-pyridin-3-yl-1,2-oxazole has a molecular weight of 258.37 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-3-pyridin-3-yl-1,2-oxazole is sourced from PubChem (CID 91726224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).