ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate

C15H20O3 — CID 2757310

IUPACethyl 3-(4-tert-butylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20O3/c1-5-18-14(17)10-13(16)11-6-8-12(9-7-11)15(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeyAEGOOHDAUMBYHG-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.12
Rot. Bonds4

About ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate

ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate (PubChem CID 2757310) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-3-oxopropanoate
PubChem CID2757310
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 3-(4-tert-butylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20O3/c1-5-18-14(17)10-13(16)11-6-8-12(9-7-11)15(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeyAEGOOHDAUMBYHG-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate 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 ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate (CID 2757310) is ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate?
The InChIKey is AEGOOHDAUMBYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-18-14(17)10-13(16)11-6-8-12(9-7-11)15(2,3)4/h6-9H,5,10H2,1-4H3.
What are the key properties of ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate?
ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate has a molecular weight of 248.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate is sourced from PubChem (CID 2757310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).