2,2-Dimethylpropyl 4,4,4-trinitrobutanoate
TL;DR: 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate (CAS 34001-52-0) is a chemical compound with molecular formula C9H15N3O8 and molecular weight 293.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2-dimethylpropyl 4,4,4-trinitrobutanoate
Also Known As: 2,2-dimethylpropyl 4,4,4-trinitrobutanoate, Benzenediazonium,2-methyl-,nitrate
| Molecular Formula | C9H15N3O8 |
|---|---|
| Molecular Weight | 293.09 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 164.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 293.0859 |
| Heavy Atoms | 20 |
| Complexity | 375.0 |
Chemical Identifiers
| CAS Number | 34001-52-0 |
|---|---|
| SMILES | CC(C)(C)COC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | IEYOGMGJULXDOB-UHFFFAOYSA-N |
Product Overview
2,2-Dimethylpropyl 4,4,4-trinitrobutanoate (CAS 34001-52-0), with molecular formula C9H15N3O8 and molecular weight 293.09 g/mol. IUPAC: 2,2-dimethylpropyl 4,4,4-trinitrobutanoate.
Chemical Property Profile of 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate
Property Insights of 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate. The TPSA of 164.0 Ų indicates high polarity, suggesting 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate has 0 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 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate?
The CAS number of 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate is 34001-52-0.
What is the molecular formula of 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate?
The molecular formula of 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate is C9H15N3O8.
What is the molecular weight of 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate?
The molecular weight of 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate is 293.09 g/mol.
Where can I buy 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate?
You can request a quote for 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate?
Yes, KEHONG BIO provides custom synthesis services for 2,2-Dimethylpropyl 4,4,4-trinitrobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.