Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1)
TL;DR: Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1) (CAS 68170-63-8) is a chemical compound with molecular formula C17H28N2O5 and molecular weight 340.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,6-diisocyanato-5,6-dimethylheptane;ethyl 3-oxobutanoate
Also Known As: (C11-H18-N2-O2.C6-H10-O3)x-, Ethyl acetoacetate, trimethylhexamethylene diisocyanate polymer, 1,6-diisocyanato-5,6-dimethylheptane; ethyl 3-oxobutanoate, Butanoic acid, 3-oxo-, ethyl ester, polymer with 1,6-diisocyanatotrimethylhexane, Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1)
| Molecular Formula | C17H28N2O5 |
|---|---|
| Molecular Weight | 340.20 g/mol |
| LogP | 2.7716 |
| Topological Polar Surface Area | 102.23 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 10 |
| Exact Mass | 340.19983 |
| Heavy Atoms | 24 |
| Complexity | 475.37256 |
Chemical Identifiers
| CAS Number | 68170-63-8 |
|---|---|
| SMILES | CCOC(=O)CC(=O)C.CC(CCCCN=C=O)C(C)(C)N=C=O |
Product Overview
Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1) (CAS 68170-63-8), with molecular formula C17H28N2O5 and molecular weight 340.20 g/mol. IUPAC: 1,6-diisocyanato-5,6-dimethylheptane;ethyl 3-oxobutanoate.
Chemical Property Profile of Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1)
Property Insights of Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1)
The XLogP value of 2.7716 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1). The TPSA of 102.23 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1). Following Lipinski's Rule of Five, Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1) has 0 hydrogen bond donor(s) and 7 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 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1)?
The CAS number of Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1) is 68170-63-8.
What is the molecular formula of Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1)?
The molecular formula of Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1) is C17H28N2O5.
What is the molecular weight of Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1)?
The molecular weight of Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1) is 340.20 g/mol.
Where can I buy Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1)?
You can request a quote for Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1)?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-oxobutanoate--1,6-diisocyanato-5,6-dimethylheptane (1/1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.