Hexenoic acid 3-hexenyl ester
TL;DR: Hexenoic acid 3-hexenyl ester (CAS 53398-87-1) is a chemical compound with molecular formula C12H20O2 and molecular weight 196.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hex-3-enyl hex-2-enoate
Also Known As: hexenoic acid 3-hexenyl ester, cis-3-Hexenyl trans-2-hexenoate, [(Z)-hex-3-enyl] (E)-hex-2-enoate, (2E)-2-Hexenoic Acid (3Z)-3-Hexenyl Ester
| Molecular Formula | C12H20O2 |
|---|---|
| Molecular Weight | 196.15 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 8 |
| Exact Mass | 196.14633 |
| Heavy Atoms | 14 |
| Complexity | 192.0 |
Chemical Identifiers
| CAS Number | 53398-87-1 |
|---|---|
| SMILES | CCCC=CC(=O)OCCC=CCC |
| InChIKey | WAZKUHYKUCORDK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexenoic acid 3-hexenyl ester (CAS 53398-87-1), with molecular formula C12H20O2 and molecular weight 196.15 g/mol. IUPAC: hex-3-enyl hex-2-enoate.
Chemical Property Profile of Hexenoic acid 3-hexenyl ester
Property Insights of Hexenoic acid 3-hexenyl ester
The XLogP value of 3.7 indicates that Hexenoic acid 3-hexenyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Hexenoic acid 3-hexenyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexenoic acid 3-hexenyl ester has 0 hydrogen bond donor(s) and 2 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 Hexenoic acid 3-hexenyl ester?
The CAS number of Hexenoic acid 3-hexenyl ester is 53398-87-1.
What is the molecular formula of Hexenoic acid 3-hexenyl ester?
The molecular formula of Hexenoic acid 3-hexenyl ester is C12H20O2.
What is the molecular weight of Hexenoic acid 3-hexenyl ester?
The molecular weight of Hexenoic acid 3-hexenyl ester is 196.15 g/mol.
Where can I buy Hexenoic acid 3-hexenyl ester?
You can request a quote for Hexenoic acid 3-hexenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexenoic acid 3-hexenyl ester?
Yes, KEHONG BIO provides custom synthesis services for Hexenoic acid 3-hexenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.