3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester
TL;DR: 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester (CAS 142226-75-3) is a chemical compound with molecular formula C10H17Cl3O2 and molecular weight 274.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4,6,6-trichloro-3,3-dimethylhexanoate
Also Known As: Dmtchaee, Ethyl dimethyltrichlorohexenoate, ethyl 4,6,6-trichloro-3,3-dimethylhexanoate, 3,3-DIMETHYL-4,6,6-TRICHLORO-5-HEXENIC ACID ETHYL ESTER, 3,3-Dimethyl-4,6,6-trichloro-5-hexenoic acid ethyl ester
| Molecular Formula | C10H17Cl3O2 |
|---|---|
| Molecular Weight | 274.03 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 274.02942 |
| Heavy Atoms | 15 |
| Complexity | 205.0 |
Chemical Identifiers
| CAS Number | 142226-75-3 |
|---|---|
| SMILES | CCOC(=O)CC(C)(C)C(CC(Cl)Cl)Cl |
| InChIKey | VBAQJOPJOLUFOK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester (CAS 142226-75-3), with molecular formula C10H17Cl3O2 and molecular weight 274.03 g/mol. IUPAC: ethyl 4,6,6-trichloro-3,3-dimethylhexanoate.
Chemical Property Profile of 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester
Property Insights of 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester
The XLogP value of 4.0 indicates that 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl 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, 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl 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 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester?
The CAS number of 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester is 142226-75-3.
What is the molecular formula of 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester?
The molecular formula of 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester is C10H17Cl3O2.
What is the molecular weight of 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester?
The molecular weight of 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester is 274.03 g/mol.
Where can I buy 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester?
You can request a quote for 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3,3-Dimethyl-4,6,6-trichloro-5-hexenic acid ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.