4-(4-tert-butylphenyl)-4-oxobutanal

C14H18O2 — CID 54343088

IUPAC4-(4-tert-butylphenyl)-4-oxobutanal
SMILESCC(C)(C)c1ccc(C(=O)CCC=O)cc1
InChIInChI=1S/C14H18O2/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-10H,4-5H2,1-3H3
InChIKeyUAIVWKRILRHHTB-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.15
Rot. Bonds4

About 4-(4-tert-butylphenyl)-4-oxobutanal

4-(4-tert-butylphenyl)-4-oxobutanal (PubChem CID 54343088) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-4-oxobutanal.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-4-oxobutanal
PubChem CID54343088
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-(4-tert-butylphenyl)-4-oxobutanal
SMILESCC(C)(C)c1ccc(C(=O)CCC=O)cc1
InChIInChI=1S/C14H18O2/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-10H,4-5H2,1-3H3
InChIKeyUAIVWKRILRHHTB-UHFFFAOYSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butylphenyl)-4-oxobutanal 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 4-(4-tert-butylphenyl)-4-oxobutanal?
The IUPAC name of 4-(4-tert-butylphenyl)-4-oxobutanal (CID 54343088) is 4-(4-tert-butylphenyl)-4-oxobutanal.
What is the SMILES notation for 4-(4-tert-butylphenyl)-4-oxobutanal?
The canonical SMILES for 4-(4-tert-butylphenyl)-4-oxobutanal is CC(C)(C)c1ccc(C(=O)CCC=O)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-4-oxobutanal?
The InChIKey is UAIVWKRILRHHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-10H,4-5H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-4-oxobutanal?
4-(4-tert-butylphenyl)-4-oxobutanal has a molecular weight of 218.30 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-4-oxobutanal is sourced from PubChem (CID 54343088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).