Methyl 3-(acetoxy)isocrotonate
TL;DR: Methyl 3-(acetoxy)isocrotonate (CAS 3666-79-3) is a chemical compound with molecular formula C7H10O4 and molecular weight 158.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-acetyloxybut-2-enoate
Also Known As: Methyl 3-(acetoxy)isocrotonate, methyl 3-acetyloxybut-2-enoate, Methyl 3-(acetoxy)-2-butenoate, Methyl 3-(acetyloxy)-2-butenoate, methyl 3-(acetyloxy)but-2-enoate
| Molecular Formula | C7H10O4 |
|---|---|
| Molecular Weight | 158.06 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 158.0579 |
| Heavy Atoms | 11 |
| Complexity | 193.0 |
Chemical Identifiers
| CAS Number | 3666-79-3 |
|---|---|
| SMILES | CC(=CC(=O)OC)OC(=O)C |
| InChIKey | DEJKBQLJBNGQIU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 3-(acetoxy)isocrotonate (CAS 3666-79-3), with molecular formula C7H10O4 and molecular weight 158.06 g/mol. IUPAC: methyl 3-acetyloxybut-2-enoate.
Chemical Property Profile of Methyl 3-(acetoxy)isocrotonate
Property Insights of Methyl 3-(acetoxy)isocrotonate
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-(acetoxy)isocrotonate. With a topological polar surface area (TPSA) of 52.6 Ų, Methyl 3-(acetoxy)isocrotonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 3-(acetoxy)isocrotonate has 0 hydrogen bond donor(s) and 4 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 3-(acetoxy)isocrotonate?
The CAS number of Methyl 3-(acetoxy)isocrotonate is 3666-79-3.
What is the molecular formula of Methyl 3-(acetoxy)isocrotonate?
The molecular formula of Methyl 3-(acetoxy)isocrotonate is C7H10O4.
What is the molecular weight of Methyl 3-(acetoxy)isocrotonate?
The molecular weight of Methyl 3-(acetoxy)isocrotonate is 158.06 g/mol.
Where can I buy Methyl 3-(acetoxy)isocrotonate?
You can request a quote for Methyl 3-(acetoxy)isocrotonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-(acetoxy)isocrotonate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-(acetoxy)isocrotonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.