3-tert-butyl-1,2-oxazole-5-carbaldehyde

C8H11NO2 — CID 14366563

IUPAC3-tert-butyl-1,2-oxazole-5-carbaldehyde
SMILESCC(C)(C)c1cc(C=O)on1
InChIInChI=1S/C8H11NO2/c1-8(2,3)7-4-6(5-10)11-9-7/h4-5H,1-3H3
InChIKeyWSMQUBMTGWOJES-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.78
Rot. Bonds1

About 3-tert-butyl-1,2-oxazole-5-carbaldehyde

3-tert-butyl-1,2-oxazole-5-carbaldehyde (PubChem CID 14366563) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-tert-butyl-1,2-oxazole-5-carbaldehyde.

Molecular Properties

Compound Name3-tert-butyl-1,2-oxazole-5-carbaldehyde
PubChem CID14366563
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3-tert-butyl-1,2-oxazole-5-carbaldehyde
SMILESCC(C)(C)c1cc(C=O)on1
InChIInChI=1S/C8H11NO2/c1-8(2,3)7-4-6(5-10)11-9-7/h4-5H,1-3H3
InChIKeyWSMQUBMTGWOJES-UHFFFAOYSA-N
XLogP1.78
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2-oxazole-5-carbaldehyde?
The IUPAC name of 3-tert-butyl-1,2-oxazole-5-carbaldehyde (CID 14366563) is 3-tert-butyl-1,2-oxazole-5-carbaldehyde.
What is the SMILES notation for 3-tert-butyl-1,2-oxazole-5-carbaldehyde?
The canonical SMILES for 3-tert-butyl-1,2-oxazole-5-carbaldehyde is CC(C)(C)c1cc(C=O)on1.
What is the InChIKey of 3-tert-butyl-1,2-oxazole-5-carbaldehyde?
The InChIKey is WSMQUBMTGWOJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-8(2,3)7-4-6(5-10)11-9-7/h4-5H,1-3H3.
What are the key properties of 3-tert-butyl-1,2-oxazole-5-carbaldehyde?
3-tert-butyl-1,2-oxazole-5-carbaldehyde has a molecular weight of 153.18 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2-oxazole-5-carbaldehyde is sourced from PubChem (CID 14366563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).