3-hexyl-1,2-oxazole

C9H15NO — CID 54064436

IUPAC3-hexyl-1,2-oxazole
SMILESCCCCCCc1ccon1
InChIInChI=1S/C9H15NO/c1-2-3-4-5-6-9-7-8-11-10-9/h7-8H,2-6H2,1H3
InChIKeyCLAKCALWGYCVAQ-UHFFFAOYSA-N
MW153.23 g/mol
LogP2.80
Rot. Bonds5

About 3-hexyl-1,2-oxazole

3-hexyl-1,2-oxazole (PubChem CID 54064436) has the molecular formula C9H15NO and a molecular weight of 153.23 g/mol. Its IUPAC name is 3-hexyl-1,2-oxazole.

Molecular Properties

Compound Name3-hexyl-1,2-oxazole
PubChem CID54064436
Molecular FormulaC9H15NO
Molecular Weight153.23 g/mol
Exact Mass153.12
IUPAC Name3-hexyl-1,2-oxazole
SMILESCCCCCCc1ccon1
InChIInChI=1S/C9H15NO/c1-2-3-4-5-6-9-7-8-11-10-9/h7-8H,2-6H2,1H3
InChIKeyCLAKCALWGYCVAQ-UHFFFAOYSA-N
XLogP2.80
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-hexyl-1,2-oxazole?
The IUPAC name of 3-hexyl-1,2-oxazole (CID 54064436) is 3-hexyl-1,2-oxazole.
What is the SMILES notation for 3-hexyl-1,2-oxazole?
The canonical SMILES for 3-hexyl-1,2-oxazole is CCCCCCc1ccon1.
What is the InChIKey of 3-hexyl-1,2-oxazole?
The InChIKey is CLAKCALWGYCVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-2-3-4-5-6-9-7-8-11-10-9/h7-8H,2-6H2,1H3.
What are the key properties of 3-hexyl-1,2-oxazole?
3-hexyl-1,2-oxazole has a molecular weight of 153.23 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1,2-oxazole is sourced from PubChem (CID 54064436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).