Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate
TL;DR: Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate (CAS 67105-42-4) is a chemical compound with molecular formula C12H17NO2 and molecular weight 207.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-2-(cyclohexen-1-yl)propanoate
Also Known As: Ethyl 2-cyano-2-(cyclohex-1-enyl)propionate, ethyl 2-cyano-2-(cyclohex-1-en-1-yl)propanoate, AI3-04924, ethyl 2-cyano-2-(cyclohexen-1-yl)propanoate, Methylcyclohexenylcyanoacetic acid ethyl ester
| Molecular Formula | C12H17NO2 |
|---|---|
| Molecular Weight | 207.13 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 207.12593 |
| Heavy Atoms | 15 |
| Complexity | 324.0 |
Chemical Identifiers
| CAS Number | 67105-42-4 |
|---|---|
| SMILES | CCOC(=O)C(C)(C#N)C1=CCCCC1 |
| InChIKey | ZEONYZULERIQDF-UHFFFAOYSA-N |
Product Overview
Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate (CAS 67105-42-4), with molecular formula C12H17NO2 and molecular weight 207.13 g/mol. IUPAC: ethyl 2-cyano-2-(cyclohexen-1-yl)propanoate.
Chemical Property Profile of Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate
Property Insights of Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate 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 Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate?
The CAS number of Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate is 67105-42-4.
What is the molecular formula of Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate?
The molecular formula of Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate is C12H17NO2.
What is the molecular weight of Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate?
The molecular weight of Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate is 207.13 g/mol.
Where can I buy Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate?
You can request a quote for Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl alpha-cyano-alpha-methyl-1-cyclohexene-1-acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.