InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H
TL;DR: InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H (CAS 53657-86-6) is a chemical compound with molecular formula C9H13NO4 and molecular weight 199.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-(2-cyanoethyl)-2-methylpropanedioate
Also Known As: dimethyl 2-(2-cyanoethyl)-2-methylmalonate, dimethyl 2-(2-cyanoethyl)-2-methylpropanedioate, Dimethyl 2-(2-cyanoethyl)-2-methyl-propanedioate, InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H
| Molecular Formula | C9H13NO4 |
|---|---|
| Molecular Weight | 199.08 g/mol |
| LogP | 0.64248 |
| Topological Polar Surface Area | 76.39 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 199.08446 |
| Heavy Atoms | 14 |
| Complexity | 250.47574 |
Chemical Identifiers
| CAS Number | 53657-86-6 |
|---|---|
| SMILES | CC(CCC#N)(C(=O)OC)C(=O)OC |
Product Overview
InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H (CAS 53657-86-6), with molecular formula C9H13NO4 and molecular weight 199.08 g/mol. IUPAC: dimethyl 2-(2-cyanoethyl)-2-methylpropanedioate.
Chemical Property Profile of InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H
Property Insights of InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H
The XLogP value of 0.64248 suggests moderate lipophilicity, balancing water solubility and membrane permeability for InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H. The TPSA of 76.39 Ų falls within the moderate polarity range, balancing permeability and solubility for InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H. Following Lipinski's Rule of Five, InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H has 0 hydrogen bond donor(s) and 5 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 InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H?
The CAS number of InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H is 53657-86-6.
What is the molecular formula of InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H?
The molecular formula of InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H is C9H13NO4.
What is the molecular weight of InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H?
The molecular weight of InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H is 199.08 g/mol.
Where can I buy InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H?
You can request a quote for InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H?
Yes, KEHONG BIO provides custom synthesis services for InChI=1/C9H13NO4/c1-9(5-4-6-10,7(11)13-2)8(12)14-3/h4-5H2,1-3H and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.