5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde

C14H15NO2 — CID 28808464

IUPAC5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde
SMILESCC(C)(C)c1ccc(-c2cc(C=O)no2)cc1
InChIInChI=1S/C14H15NO2/c1-14(2,3)11-6-4-10(5-7-11)13-8-12(9-16)15-17-13/h4-9H,1-3H3
InChIKeyVWAPPBUGGRSHJC-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.45
Rot. Bonds2

About 5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde

5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde (PubChem CID 28808464) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde
PubChem CID28808464
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde
SMILESCC(C)(C)c1ccc(-c2cc(C=O)no2)cc1
InChIInChI=1S/C14H15NO2/c1-14(2,3)11-6-4-10(5-7-11)13-8-12(9-16)15-17-13/h4-9H,1-3H3
InChIKeyVWAPPBUGGRSHJC-UHFFFAOYSA-N
XLogP3.45
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.45
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 5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde?
The IUPAC name of 5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde (CID 28808464) is 5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde?
The canonical SMILES for 5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde is CC(C)(C)c1ccc(-c2cc(C=O)no2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde?
The InChIKey is VWAPPBUGGRSHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-14(2,3)11-6-4-10(5-7-11)13-8-12(9-16)15-17-13/h4-9H,1-3H3.
What are the key properties of 5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde?
5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde has a molecular weight of 229.28 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1,2-oxazole-3-carbaldehyde is sourced from PubChem (CID 28808464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).