3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester
TL;DR: 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester (CAS 56700-86-8) is a chemical compound with molecular formula C13H16Cl2O3 and molecular weight 290.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-[3-(dichloromethyl)-3-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanoate
Also Known As: 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester, ethyl 3-[3-(dichloromethyl)-3-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanoate, 1,4-Cyclohexadiene-1-propanoic acid, 3-(dichloromethyl)-3-methyl-6-oxo-, ethyl ester, 3- -3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester, 3-(Dichloromethyl)-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoic acid ethyl ester
| Molecular Formula | C13H16Cl2O3 |
|---|---|
| Molecular Weight | 290.05 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 290.04764 |
| Heavy Atoms | 18 |
| Complexity | 399.0 |
Chemical Identifiers
| CAS Number | 56700-86-8 |
|---|---|
| SMILES | CCOC(=O)CCC1=CC(C=CC1=O)(C)C(Cl)Cl |
| InChIKey | RCSMDRHLOONXRW-UHFFFAOYSA-N |
Product Overview
3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester (CAS 56700-86-8), with molecular formula C13H16Cl2O3 and molecular weight 290.05 g/mol. IUPAC: ethyl 3-[3-(dichloromethyl)-3-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanoate.
Chemical Property Profile of 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester
Property Insights of 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester
The XLogP value of 3.2 indicates that 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.4 Ų, 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester 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 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester?
The CAS number of 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester is 56700-86-8.
What is the molecular formula of 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester?
The molecular formula of 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester is C13H16Cl2O3.
What is the molecular weight of 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester?
The molecular weight of 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester is 290.05 g/mol.
Where can I buy 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester?
You can request a quote for 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester?
Yes, KEHONG BIO provides custom synthesis services for 3-3-methyl-6-oxo-1,4-cyclohexadiene-1-propanoicacidethylester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.