Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate
TL;DR: Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate (CAS 84714-19-2) 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.
methyl 2-cyano-2-(cyclohexen-1-yl)butanoate
Also Known As: EINECS 283-813-5, Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate, methyl 2-cyano-2-(cyclohexen-1-yl)butanoate, METHYL 2-CYANO-2-(CYCLOHEX-1-EN-1-YL)BUTANOATE, 1-Cyclohexene-1-aceticacid, a-cyano-a-ethyl-, methyl ester
| Molecular Formula | C12H17NO2 |
|---|---|
| Molecular Weight | 207.13 g/mol |
| LogP | 2.57978 |
| Topological Polar Surface Area | 50.09 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 207.12593 |
| Heavy Atoms | 15 |
| Complexity | 314.07404 |
Chemical Identifiers
| CAS Number | 84714-19-2 |
|---|---|
| SMILES | CCC(C#N)(C1=CCCCC1)C(=O)OC |
Product Overview
Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate (CAS 84714-19-2), with molecular formula C12H17NO2 and molecular weight 207.13 g/mol. IUPAC: methyl 2-cyano-2-(cyclohexen-1-yl)butanoate.
Chemical Property Profile of Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate
Property Insights of Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate
The XLogP value of 2.57978 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate. With a topological polar surface area (TPSA) of 50.09 Ų, Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate 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 2-cyano-2-(cyclohex-1-enyl)butyrate?
The CAS number of Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate is 84714-19-2.
What is the molecular formula of Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate?
The molecular formula of Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate is C12H17NO2.
What is the molecular weight of Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate?
The molecular weight of Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate is 207.13 g/mol.
Where can I buy Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate?
You can request a quote for Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-cyano-2-(cyclohex-1-enyl)butyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.