2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate
TL;DR: 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate (CAS 131447-89-7) is a chemical compound with molecular formula C12H19NO3 and molecular weight 225.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-(cyanomethyl)-2-methyl-6-oxoheptan-2-yl] acetate
Also Known As: 4-Acetoxy-7-methylindane, 2-(cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate, DL-3-(1-ACETOXY-1-METHYLETHYL)-6-OXOHEPTANENITRILE, 4-cyano-2-methyl-3-(3-oxobutyl)butan-2-yl acetate, [3-(cyanomethyl)-2-methyl-6-oxoheptan-2-yl] acetate
| Molecular Formula | C12H19NO3 |
|---|---|
| Molecular Weight | 225.14 g/mol |
| LogP | 2.22718 |
| Topological Polar Surface Area | 67.16 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 225.13649 |
| Heavy Atoms | 16 |
| Complexity | 301.87595 |
Chemical Identifiers
| CAS Number | 131447-89-7 |
|---|---|
| SMILES | CC(=O)CCC(CC#N)C(C)(C)OC(=O)C |
Product Overview
2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate (CAS 131447-89-7), with molecular formula C12H19NO3 and molecular weight 225.14 g/mol. IUPAC: [3-(cyanomethyl)-2-methyl-6-oxoheptan-2-yl] acetate.
Chemical Property Profile of 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate
Property Insights of 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate
The XLogP value of 2.22718 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate. The TPSA of 67.16 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate. Following Lipinski's Rule of Five, 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate has 0 hydrogen bond donor(s) and 4 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 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate?
The CAS number of 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate is 131447-89-7.
What is the molecular formula of 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate?
The molecular formula of 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate is C12H19NO3.
What is the molecular weight of 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate?
The molecular weight of 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate is 225.14 g/mol.
Where can I buy 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate?
You can request a quote for 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate?
Yes, KEHONG BIO provides custom synthesis services for 2-(Cyanomethyl)-1,1-dimethyl-5-oxohexyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.