Butane-1,4-diyl diacetoacetate
TL;DR: Butane-1,4-diyl diacetoacetate (CAS 13018-41-2) is a chemical compound with molecular formula C12H18O6 and molecular weight 258.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(3-oxobutanoyloxy)butyl 3-oxobutanoate
Also Known As: Butane-1,4-diyl diacetoacetate, 4-(3-oxobutanoyloxy)butyl 3-oxobutanoate, butane-1,4-diyl bis(3-oxobutanoate), 1,4-Butanediol bis(acetoacetate), Bis(3-oxobutyric acid)1,4-butanediyl
| Molecular Formula | C12H18O6 |
|---|---|
| Molecular Weight | 258.11 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 86.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 11 |
| Exact Mass | 258.11035 |
| Heavy Atoms | 18 |
| Complexity | 289.0 |
Chemical Identifiers
| CAS Number | 13018-41-2 |
|---|---|
| SMILES | CC(=O)CC(=O)OCCCCOC(=O)CC(=O)C |
| InChIKey | IHSFHIUGYHMYNR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butane-1,4-diyl diacetoacetate (CAS 13018-41-2), with molecular formula C12H18O6 and molecular weight 258.11 g/mol. IUPAC: 4-(3-oxobutanoyloxy)butyl 3-oxobutanoate.
Chemical Property Profile of Butane-1,4-diyl diacetoacetate
Property Insights of Butane-1,4-diyl diacetoacetate
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butane-1,4-diyl diacetoacetate. The TPSA of 86.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Butane-1,4-diyl diacetoacetate. Following Lipinski's Rule of Five, Butane-1,4-diyl diacetoacetate has 0 hydrogen bond donor(s) and 6 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 Butane-1,4-diyl diacetoacetate?
The CAS number of Butane-1,4-diyl diacetoacetate is 13018-41-2.
What is the molecular formula of Butane-1,4-diyl diacetoacetate?
The molecular formula of Butane-1,4-diyl diacetoacetate is C12H18O6.
What is the molecular weight of Butane-1,4-diyl diacetoacetate?
The molecular weight of Butane-1,4-diyl diacetoacetate is 258.11 g/mol.
Where can I buy Butane-1,4-diyl diacetoacetate?
You can request a quote for Butane-1,4-diyl diacetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butane-1,4-diyl diacetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Butane-1,4-diyl diacetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.