3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde

C13H13NO3 — CID 28838332

IUPAC3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde
SMILESCc1cc(C=O)cc(C)c1OCc1ccno1
InChIInChI=1S/C13H13NO3/c1-9-5-11(7-15)6-10(2)13(9)16-8-12-3-4-14-17-12/h3-7H,8H2,1-2H3
InChIKeyZPJSLNNLDAVOJV-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.68
Rot. Bonds4

About 3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde

3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde (PubChem CID 28838332) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde.

Molecular Properties

Compound Name3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde
PubChem CID28838332
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde
SMILESCc1cc(C=O)cc(C)c1OCc1ccno1
InChIInChI=1S/C13H13NO3/c1-9-5-11(7-15)6-10(2)13(9)16-8-12-3-4-14-17-12/h3-7H,8H2,1-2H3
InChIKeyZPJSLNNLDAVOJV-UHFFFAOYSA-N
XLogP2.68
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde?
The IUPAC name of 3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde (CID 28838332) is 3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde.
What is the SMILES notation for 3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde?
The canonical SMILES for 3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde is Cc1cc(C=O)cc(C)c1OCc1ccno1.
What is the InChIKey of 3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde?
The InChIKey is ZPJSLNNLDAVOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9-5-11(7-15)6-10(2)13(9)16-8-12-3-4-14-17-12/h3-7H,8H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde?
3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde has a molecular weight of 231.25 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde is sourced from PubChem (CID 28838332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).