1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester
TL;DR: 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester (CAS 99323-27-0) is a chemical compound with molecular formula C12H18O5 and molecular weight 242.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[3-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]acetate
Also Known As: cyclohexanone 2,6-diacetic acid dimethyl ester, 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester, methyl 2-[3-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]acetate
| Molecular Formula | C12H18O5 |
|---|---|
| Molecular Weight | 242.12 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 69.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 242.11542 |
| Heavy Atoms | 17 |
| Complexity | 282.0 |
Chemical Identifiers
| CAS Number | 99323-27-0 |
|---|---|
| SMILES | COC(=O)CC1CCCC(C1=O)CC(=O)OC |
| InChIKey | XALYMYLQVVKHKM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester (CAS 99323-27-0), with molecular formula C12H18O5 and molecular weight 242.12 g/mol. IUPAC: methyl 2-[3-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]acetate.
Chemical Property Profile of 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester
Property Insights of 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester. The TPSA of 69.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester. Following Lipinski's Rule of Five, 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester has 0 hydrogen bond donor(s) and 5 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 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester?
The CAS number of 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester is 99323-27-0.
What is the molecular formula of 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester?
The molecular formula of 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester is C12H18O5.
What is the molecular weight of 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester?
The molecular weight of 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester is 242.12 g/mol.
Where can I buy 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester?
You can request a quote for 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Cyclohexanediacetic acid, 2-oxo-, dimethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.