Ethyl 2-acetyl-3-methylbut-2-enoate
TL;DR: Ethyl 2-acetyl-3-methylbut-2-enoate (CAS 35044-52-1) is a chemical compound with molecular formula C9H14O3 and molecular weight 170.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-acetyl-3-methylbut-2-enoate
Also Known As: ethyl 2-acetyl-3-methylbut-2-enoate, ethyl 3-oxo-2-(2-propylidene)butanoate, ethyl alpha-isopropylidene-acetoacetate, 2-butenoic acid, 2-acetyl-3-methyl-, ethyl ester, 2-Acetyl-3-methyl-crotonsaeure-aethylester
| Molecular Formula | C9H14O3 |
|---|---|
| Molecular Weight | 170.09 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 | 170.0943 |
| Heavy Atoms | 12 |
| Complexity | 222.0 |
Chemical Identifiers
| CAS Number | 35044-52-1 |
|---|---|
| SMILES | CCOC(=O)C(=C(C)C)C(=O)C |
| InChIKey | ZTLXZYVSSQOEMA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 2-acetyl-3-methylbut-2-enoate (CAS 35044-52-1), with molecular formula C9H14O3 and molecular weight 170.09 g/mol. IUPAC: ethyl 2-acetyl-3-methylbut-2-enoate.
Chemical Property Profile of Ethyl 2-acetyl-3-methylbut-2-enoate
Property Insights of Ethyl 2-acetyl-3-methylbut-2-enoate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-acetyl-3-methylbut-2-enoate. With a topological polar surface area (TPSA) of 43.4 Ų, Ethyl 2-acetyl-3-methylbut-2-enoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-acetyl-3-methylbut-2-enoate 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 2-acetyl-3-methylbut-2-enoate?
The CAS number of Ethyl 2-acetyl-3-methylbut-2-enoate is 35044-52-1.
What is the molecular formula of Ethyl 2-acetyl-3-methylbut-2-enoate?
The molecular formula of Ethyl 2-acetyl-3-methylbut-2-enoate is C9H14O3.
What is the molecular weight of Ethyl 2-acetyl-3-methylbut-2-enoate?
The molecular weight of Ethyl 2-acetyl-3-methylbut-2-enoate is 170.09 g/mol.
Where can I buy Ethyl 2-acetyl-3-methylbut-2-enoate?
You can request a quote for Ethyl 2-acetyl-3-methylbut-2-enoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-acetyl-3-methylbut-2-enoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-acetyl-3-methylbut-2-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.