4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester
TL;DR: 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester (CAS 57998-71-7) is a chemical compound with molecular formula C16H22Cl2N4O6 and molecular weight 436.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl N-[2,5-bis(2-chloroethylamino)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate
Also Known As: 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester, ethyl N-[2,5-bis(2-chloroethylamino)-4-(ethoxycarbonylamino), Diethyl {2,5-bis[(2-chloroethyl)amino]-3,6-dioxocyclohexa-1,4-diene-1,4-diyl}biscarbamate, ethyl N-[2,5-bis(2-chloroethylamino)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate, ETHYL N-[2,5-BIS(2-CHLOROETHYLAMINO)-4-(ETHOXYCARBONYLAMINO)-3,6-DIOXO-1-CYCLOHEXA-1,4-DIENYL]CARBAMATE
| Molecular Formula | C16H22Cl2N4O6 |
|---|---|
| Molecular Weight | 436.09 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 135.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 12 |
| Exact Mass | 436.09164 |
| Heavy Atoms | 28 |
| Complexity | 635.0 |
Chemical Identifiers
| CAS Number | 57998-71-7 |
|---|---|
| SMILES | CCOC(=O)NC1=C(C(=O)C(=C(C1=O)NCCCl)NC(=O)OCC)NCCCl |
| InChIKey | AKYKRNVJNFTIHS-UHFFFAOYSA-N |
Product Overview
4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester (CAS 57998-71-7), with molecular formula C16H22Cl2N4O6 and molecular weight 436.09 g/mol. IUPAC: ethyl N-[2,5-bis(2-chloroethylamino)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate.
Chemical Property Profile of 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester
Property Insights of 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester. The TPSA of 135.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester. Following Lipinski's Rule of Five, 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester has 4 hydrogen bond donor(s) and 8 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 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester?
The CAS number of 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester is 57998-71-7.
What is the molecular formula of 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester?
The molecular formula of 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester is C16H22Cl2N4O6.
What is the molecular weight of 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester?
The molecular weight of 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester is 436.09 g/mol.
Where can I buy 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester?
You can request a quote for 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-Cyclohexene-1,2-dicarboxylic acid,3-methyl-,dioctyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.