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

C14H17NO2 — CID 167111875

IUPAC3-(3-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde
SMILESCC(C)(C)c1cccc(C2=NOC(C=O)C2)c1
InChIInChI=1S/C14H17NO2/c1-14(2,3)11-6-4-5-10(7-11)13-8-12(9-16)17-15-13/h4-7,9,12H,8H2,1-3H3
InChIKeyPREWNDZNALPDNT-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.68
Rot. Bonds2

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

3-(3-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde (PubChem CID 167111875) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-(3-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(3-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde
PubChem CID167111875
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-(3-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde
SMILESCC(C)(C)c1cccc(C2=NOC(C=O)C2)c1
InChIInChI=1S/C14H17NO2/c1-14(2,3)11-6-4-5-10(7-11)13-8-12(9-16)17-15-13/h4-7,9,12H,8H2,1-3H3
InChIKeyPREWNDZNALPDNT-UHFFFAOYSA-N
XLogP2.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde 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-(3-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde?
The IUPAC name of 3-(3-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde (CID 167111875) is 3-(3-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde.
What is the SMILES notation for 3-(3-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde?
The canonical SMILES for 3-(3-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde is CC(C)(C)c1cccc(C2=NOC(C=O)C2)c1.
What is the InChIKey of 3-(3-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde?
The InChIKey is PREWNDZNALPDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)11-6-4-5-10(7-11)13-8-12(9-16)17-15-13/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 3-(3-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde?
3-(3-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde has a molecular weight of 231.29 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-5-carbaldehyde is sourced from PubChem (CID 167111875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).