Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester
TL;DR: Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester (CAS 54576-10-2) is a chemical compound with molecular formula C11H18O3 and molecular weight 198.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2,4,4-trimethyl-6-oxocyclohexane-1-carboxylate
Also Known As: Carbomethoxydihydroisophorone, methyl 2,4,4-trimethyl-6-oxocyclohexane-1-carboxylate, Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester, methyl 2,4,4-trimethyl-6-oxocyclohexanecarboxylate, 2,4,4-Trimethyl-6-oxocyclohexanecarboxylic acid methyl ester
| Molecular Formula | C11H18O3 |
|---|---|
| Molecular Weight | 198.13 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 198.1256 |
| Heavy Atoms | 14 |
| Complexity | 255.0 |
Chemical Identifiers
| CAS Number | 54576-10-2 |
|---|---|
| SMILES | CC1CC(CC(=O)C1C(=O)OC)(C)C |
| InChIKey | ZYRYVGBRDTVCMK-UHFFFAOYSA-N |
Product Overview
Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester (CAS 54576-10-2), with molecular formula C11H18O3 and molecular weight 198.13 g/mol. IUPAC: methyl 2,4,4-trimethyl-6-oxocyclohexane-1-carboxylate.
Chemical Property Profile of Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester
Property Insights of Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester. With a topological polar surface area (TPSA) of 43.4 Ų, Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl 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 Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester?
The CAS number of Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester is 54576-10-2.
What is the molecular formula of Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester?
The molecular formula of Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester is C11H18O3.
What is the molecular weight of Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester?
The molecular weight of Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester is 198.13 g/mol.
Where can I buy Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester?
You can request a quote for Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Cyclohexanecarboxylic acid, 2,4,4-trimethyl-6-oxo-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.