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

C9H13NO2 — CID 83815982

IUPAC4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde
SMILESCc1nc(C(C)(C)C)c(C=O)o1
InChIInChI=1S/C9H13NO2/c1-6-10-8(9(2,3)4)7(5-11)12-6/h5H,1-4H3
InChIKeyWAPDIQWXKYEATR-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.09
Rot. Bonds1

About 4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde

4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde (PubChem CID 83815982) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde
PubChem CID83815982
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde
SMILESCc1nc(C(C)(C)C)c(C=O)o1
InChIInChI=1S/C9H13NO2/c1-6-10-8(9(2,3)4)7(5-11)12-6/h5H,1-4H3
InChIKeyWAPDIQWXKYEATR-UHFFFAOYSA-N
XLogP2.09
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.09
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 4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde?
The IUPAC name of 4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde (CID 83815982) is 4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde?
The canonical SMILES for 4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde is Cc1nc(C(C)(C)C)c(C=O)o1.
What is the InChIKey of 4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde?
The InChIKey is WAPDIQWXKYEATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-10-8(9(2,3)4)7(5-11)12-6/h5H,1-4H3.
What are the key properties of 4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde?
4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde has a molecular weight of 167.21 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-1,3-oxazole-5-carbaldehyde is sourced from PubChem (CID 83815982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).