Methyl 3-oxocyclohexane-1-carboxylate
TL;DR: Methyl 3-oxocyclohexane-1-carboxylate (CAS 21531-47-5) is a chemical compound with molecular formula C8H12O3 and molecular weight 156.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-oxocyclohexane-1-carboxylate
Also Known As: Methyl 3-oxocyclohexanecarboxylate, methyl 3-oxocyclohexane-1-carboxylate, 3-OXO-CYCLOHEXANECARBOXYLIC ACID METHYL ESTER, Cyclohexanecarboxylic acid, 3-oxo-, methyl ester, 3-carbomethoxy cyclohexan-1-one
| Molecular Formula | C8H12O3 |
|---|---|
| Molecular Weight | 156.08 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 156.07864 |
| Heavy Atoms | 11 |
| Complexity | 174.0 |
Chemical Identifiers
| CAS Number | 21531-47-5 |
|---|---|
| SMILES | COC(=O)C1CCCC(=O)C1 |
| InChIKey | MAEFSJWFUPHVPY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 3-oxocyclohexane-1-carboxylate (CAS 21531-47-5), with molecular formula C8H12O3 and molecular weight 156.08 g/mol. IUPAC: methyl 3-oxocyclohexane-1-carboxylate.
Chemical Property Profile of Methyl 3-oxocyclohexane-1-carboxylate
Property Insights of Methyl 3-oxocyclohexane-1-carboxylate
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-oxocyclohexane-1-carboxylate. With a topological polar surface area (TPSA) of 43.4 Ų, Methyl 3-oxocyclohexane-1-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 3-oxocyclohexane-1-carboxylate 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 Methyl 3-oxocyclohexane-1-carboxylate?
The CAS number of Methyl 3-oxocyclohexane-1-carboxylate is 21531-47-5.
What is the molecular formula of Methyl 3-oxocyclohexane-1-carboxylate?
The molecular formula of Methyl 3-oxocyclohexane-1-carboxylate is C8H12O3.
What is the molecular weight of Methyl 3-oxocyclohexane-1-carboxylate?
The molecular weight of Methyl 3-oxocyclohexane-1-carboxylate is 156.08 g/mol.
Where can I buy Methyl 3-oxocyclohexane-1-carboxylate?
You can request a quote for Methyl 3-oxocyclohexane-1-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-oxocyclohexane-1-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-oxocyclohexane-1-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.