methyl (2E)-2-benzylidene-3-oxobutanoate
TL;DR: methyl (2E)-2-benzylidene-3-oxobutanoate (CAS 6069-68-7) is a chemical compound with molecular formula C12H12O3 and molecular weight 204.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (2E)-2-benzylidene-3-oxobutanoate
Also Known As: methyl (2E)-2-benzylidene-3-oxobutanoate, LUGALVAN ES 9571, methyl 2-acetyl-3-phenylacrylate, (E)-Methyl 2-benzylidene-3-oxobutanoate, methyl 2-benzylidene-3-oxobutyrate
| Molecular Formula | C12H12O3 |
|---|---|
| Molecular Weight | 204.08 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 204.07864 |
| Heavy Atoms | 15 |
| Complexity | 273.0 |
Chemical Identifiers
| CAS Number | 6069-68-7 |
|---|---|
| SMILES | CC(=O)/C(=C\C1=CC=CC=C1)/C(=O)OC |
| InChIKey | DQODZEKNJPJKED-DHZHZOJOSA-N |
Product Overview
methyl (2E)-2-benzylidene-3-oxobutanoate (CAS 6069-68-7), with molecular formula C12H12O3 and molecular weight 204.08 g/mol. IUPAC: methyl (2E)-2-benzylidene-3-oxobutanoate.
Chemical Property Profile of methyl (2E)-2-benzylidene-3-oxobutanoate
Property Insights of methyl (2E)-2-benzylidene-3-oxobutanoate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl (2E)-2-benzylidene-3-oxobutanoate. With a topological polar surface area (TPSA) of 43.4 Ų, methyl (2E)-2-benzylidene-3-oxobutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, methyl (2E)-2-benzylidene-3-oxobutanoate 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 methyl (2E)-2-benzylidene-3-oxobutanoate?
The CAS number of methyl (2E)-2-benzylidene-3-oxobutanoate is 6069-68-7.
What is the molecular formula of methyl (2E)-2-benzylidene-3-oxobutanoate?
The molecular formula of methyl (2E)-2-benzylidene-3-oxobutanoate is C12H12O3.
What is the molecular weight of methyl (2E)-2-benzylidene-3-oxobutanoate?
The molecular weight of methyl (2E)-2-benzylidene-3-oxobutanoate is 204.08 g/mol.
Where can I buy methyl (2E)-2-benzylidene-3-oxobutanoate?
You can request a quote for methyl (2E)-2-benzylidene-3-oxobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl (2E)-2-benzylidene-3-oxobutanoate?
Yes, KEHONG BIO provides custom synthesis services for methyl (2E)-2-benzylidene-3-oxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.