3-(5-tert-butyl-1,2-oxazol-3-yl)propanal

C10H15NO2 — CID 126844126

IUPAC3-(5-tert-butyl-1,2-oxazol-3-yl)propanal
SMILESCC(C)(C)c1cc(CCC=O)no1
InChIInChI=1S/C10H15NO2/c1-10(2,3)9-7-8(11-13-9)5-4-6-12/h6-7H,4-5H2,1-3H3
InChIKeyCIHWGRJHOVWWEB-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.10
Rot. Bonds3

About 3-(5-tert-butyl-1,2-oxazol-3-yl)propanal

3-(5-tert-butyl-1,2-oxazol-3-yl)propanal (PubChem CID 126844126) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,2-oxazol-3-yl)propanal.

Molecular Properties

Compound Name3-(5-tert-butyl-1,2-oxazol-3-yl)propanal
PubChem CID126844126
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-(5-tert-butyl-1,2-oxazol-3-yl)propanal
SMILESCC(C)(C)c1cc(CCC=O)no1
InChIInChI=1S/C10H15NO2/c1-10(2,3)9-7-8(11-13-9)5-4-6-12/h6-7H,4-5H2,1-3H3
InChIKeyCIHWGRJHOVWWEB-UHFFFAOYSA-N
XLogP2.10
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-tert-butyl-1,2-oxazol-3-yl)propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1,2-oxazol-3-yl)propanal?
The IUPAC name of 3-(5-tert-butyl-1,2-oxazol-3-yl)propanal (CID 126844126) is 3-(5-tert-butyl-1,2-oxazol-3-yl)propanal.
What is the SMILES notation for 3-(5-tert-butyl-1,2-oxazol-3-yl)propanal?
The canonical SMILES for 3-(5-tert-butyl-1,2-oxazol-3-yl)propanal is CC(C)(C)c1cc(CCC=O)no1.
What is the InChIKey of 3-(5-tert-butyl-1,2-oxazol-3-yl)propanal?
The InChIKey is CIHWGRJHOVWWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-10(2,3)9-7-8(11-13-9)5-4-6-12/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-(5-tert-butyl-1,2-oxazol-3-yl)propanal?
3-(5-tert-butyl-1,2-oxazol-3-yl)propanal has a molecular weight of 181.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1,2-oxazol-3-yl)propanal is sourced from PubChem (CID 126844126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).