Ethyl 3-oxo-6-heptenoate
TL;DR: Ethyl 3-oxo-6-heptenoate (CAS 209-53-0) 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 3-oxohept-6-enoate
Also Known As: ethyl 3-oxohept-6-enoate, Ethyl 3-oxo-6-heptenoate, 6-Heptenoic acid, 3-oxo-, ethyl ester, ethyl allylacetoacetate, ethyl3-oxohept-6-enoate
| Molecular Formula | C9H14O3 |
|---|---|
| Molecular Weight | 170.09 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 170.0943 |
| Heavy Atoms | 12 |
| Complexity | 173.0 |
Chemical Identifiers
| CAS Number | 209-53-0 |
|---|---|
| SMILES | CCOC(=O)CC(=O)CCC=C |
| InChIKey | BKXPKNYXXNYCBX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 3-oxo-6-heptenoate (CAS 209-53-0), with molecular formula C9H14O3 and molecular weight 170.09 g/mol. IUPAC: ethyl 3-oxohept-6-enoate.
Chemical Property Profile of Ethyl 3-oxo-6-heptenoate
Property Insights of Ethyl 3-oxo-6-heptenoate
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-oxo-6-heptenoate. With a topological polar surface area (TPSA) of 43.4 Ų, Ethyl 3-oxo-6-heptenoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 3-oxo-6-heptenoate 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-6-heptenoate?
The CAS number of Ethyl 3-oxo-6-heptenoate is 209-53-0.
What is the molecular formula of Ethyl 3-oxo-6-heptenoate?
The molecular formula of Ethyl 3-oxo-6-heptenoate is C9H14O3.
What is the molecular weight of Ethyl 3-oxo-6-heptenoate?
The molecular weight of Ethyl 3-oxo-6-heptenoate is 170.09 g/mol.
Where can I buy Ethyl 3-oxo-6-heptenoate?
You can request a quote for Ethyl 3-oxo-6-heptenoate 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-6-heptenoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-oxo-6-heptenoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.