Ethyl 3-oxo-2-(phenylmethylene)butanoate
TL;DR: Ethyl 3-oxo-2-(phenylmethylene)butanoate (CAS 15802-63-8) is a chemical compound with molecular formula C13H14O3 and molecular weight 218.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-benzylidene-3-oxobutanoate
Also Known As: ethyl 2-benzylidene-3-oxobutanoate, Ethyl 2-benzylideneacetoacetate, Ethyl alpha-acetylcinnamate, Ethyl .alpha.-acetylcinnamate, Ethyl benzylideneacetoacetate
| Molecular Formula | C13H14O3 |
|---|---|
| Molecular Weight | 218.09 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 218.0943 |
| Heavy Atoms | 16 |
| Complexity | 286.0 |
Chemical Identifiers
| CAS Number | 15802-63-8 |
|---|---|
| SMILES | CCOC(=O)C(=CC1=CC=CC=C1)C(=O)C |
| InChIKey | AYZGINZXVVKWKV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 3-oxo-2-(phenylmethylene)butanoate (CAS 15802-63-8), with molecular formula C13H14O3 and molecular weight 218.09 g/mol. IUPAC: ethyl 2-benzylidene-3-oxobutanoate.
Chemical Property Profile of Ethyl 3-oxo-2-(phenylmethylene)butanoate
Property Insights of Ethyl 3-oxo-2-(phenylmethylene)butanoate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-oxo-2-(phenylmethylene)butanoate. With a topological polar surface area (TPSA) of 43.4 Ų, Ethyl 3-oxo-2-(phenylmethylene)butanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 3-oxo-2-(phenylmethylene)butanoate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ethyl 3-oxo-2-(phenylmethylene)butanoate?
The CAS number of Ethyl 3-oxo-2-(phenylmethylene)butanoate is 15802-63-8.
What is the molecular formula of Ethyl 3-oxo-2-(phenylmethylene)butanoate?
The molecular formula of Ethyl 3-oxo-2-(phenylmethylene)butanoate is C13H14O3.
What is the molecular weight of Ethyl 3-oxo-2-(phenylmethylene)butanoate?
The molecular weight of Ethyl 3-oxo-2-(phenylmethylene)butanoate is 218.09 g/mol.
Where can I buy Ethyl 3-oxo-2-(phenylmethylene)butanoate?
You can request a quote for Ethyl 3-oxo-2-(phenylmethylene)butanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-oxo-2-(phenylmethylene)butanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-oxo-2-(phenylmethylene)butanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.