1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester
TL;DR: 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester (CAS 96850-02-1) is a chemical compound with molecular formula C12H18O3 and molecular weight 210.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate
Also Known As: Ethyl 2,6,6-trimethyl-3-oxo-1-cyclohexene-1-carboxylate, ethyl 2,6,6-trimethyl-3-oxocyclohex-1-ene-1-carboxylate, ethyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate, Ethyl 2,6,6-trimethyl-3-oxo-1-cyclohexene-1-carboxylate #, 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester
| Molecular Formula | C12H18O3 |
|---|---|
| Molecular Weight | 210.13 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 210.1256 |
| Heavy Atoms | 15 |
| Complexity | 324.0 |
Chemical Identifiers
| CAS Number | 96850-02-1 |
|---|---|
| SMILES | CCOC(=O)C1=C(C(=O)CCC1(C)C)C |
| InChIKey | JVQVWBASBXLDAQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester (CAS 96850-02-1), with molecular formula C12H18O3 and molecular weight 210.13 g/mol. IUPAC: ethyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate.
Chemical Property Profile of 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester
Property Insights of 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester. With a topological polar surface area (TPSA) of 43.4 Ų, 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester 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 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester?
The CAS number of 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester is 96850-02-1.
What is the molecular formula of 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester?
The molecular formula of 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester is C12H18O3.
What is the molecular weight of 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester?
The molecular weight of 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester is 210.13 g/mol.
Where can I buy 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester?
You can request a quote for 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.