Methyl 2-acetyl-4-methyl-4-pentenoate
TL;DR: Methyl 2-acetyl-4-methyl-4-pentenoate (CAS 20962-71-4) 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.
methyl 2-acetyl-4-methylpent-4-enoate
Also Known As: methyl 2-acetyl-4-methylpent-4-enoate, Methyl 2-acetyl-4-methyl-4-pentenoate, 2-Acetyl-4-methyl-4-pentenoic acid methyl ester, methyl 2-acetyl-4-methyl-pent-4-enoate, Methyl 2-acetyl-4-methyl-4-pentenoate #
| Molecular Formula | C9H14O3 |
|---|---|
| Molecular Weight | 170.09 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 170.0943 |
| Heavy Atoms | 12 |
| Complexity | 206.0 |
Chemical Identifiers
| CAS Number | 20962-71-4 |
|---|---|
| SMILES | CC(=C)CC(C(=O)C)C(=O)OC |
| InChIKey | WGZVWUIUYMGPKD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 2-acetyl-4-methyl-4-pentenoate (CAS 20962-71-4), with molecular formula C9H14O3 and molecular weight 170.09 g/mol. IUPAC: methyl 2-acetyl-4-methylpent-4-enoate.
Chemical Property Profile of Methyl 2-acetyl-4-methyl-4-pentenoate
Property Insights of Methyl 2-acetyl-4-methyl-4-pentenoate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-acetyl-4-methyl-4-pentenoate. With a topological polar surface area (TPSA) of 43.4 Ų, Methyl 2-acetyl-4-methyl-4-pentenoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-acetyl-4-methyl-4-pentenoate 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 2-acetyl-4-methyl-4-pentenoate?
The CAS number of Methyl 2-acetyl-4-methyl-4-pentenoate is 20962-71-4.
What is the molecular formula of Methyl 2-acetyl-4-methyl-4-pentenoate?
The molecular formula of Methyl 2-acetyl-4-methyl-4-pentenoate is C9H14O3.
What is the molecular weight of Methyl 2-acetyl-4-methyl-4-pentenoate?
The molecular weight of Methyl 2-acetyl-4-methyl-4-pentenoate is 170.09 g/mol.
Where can I buy Methyl 2-acetyl-4-methyl-4-pentenoate?
You can request a quote for Methyl 2-acetyl-4-methyl-4-pentenoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-acetyl-4-methyl-4-pentenoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-acetyl-4-methyl-4-pentenoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.