Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo-
TL;DR: Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo- (CAS 40015-60-9) is a chemical compound with molecular formula C14H17NO5 and molecular weight 279.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-tert-butyl-3-nitrophenyl)-4-oxobutanoic acid
Also Known As: 4-(4-tert-butyl-3-nitrophenyl)-4-oxobutanoic acid, Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo-, 4-(1,1-Dimethylethyl)-3-nitro-gamma-oxobenzenebutanoic acid, BRN 2875610, RefChem:324400
| Molecular Formula | C14H17NO5 |
|---|---|
| Molecular Weight | 279.11 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 100.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 279.1107 |
| Heavy Atoms | 20 |
| Complexity | 393.0 |
Chemical Identifiers
| CAS Number | 40015-60-9 |
|---|---|
| SMILES | CC(C)(C)C1=C(C=C(C=C1)C(=O)CCC(=O)O)[N+](=O)[O-] |
| InChIKey | VFFPRQUKECOMLI-UHFFFAOYSA-N |
Product Overview
Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo- (CAS 40015-60-9), with molecular formula C14H17NO5 and molecular weight 279.11 g/mol. IUPAC: 4-(4-tert-butyl-3-nitrophenyl)-4-oxobutanoic acid.
Chemical Property Profile of Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo-
Property Insights of Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo-
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo-. The TPSA of 100.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo-. Following Lipinski's Rule of Five, Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo- has 1 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 Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo-?
The CAS number of Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo- is 40015-60-9.
What is the molecular formula of Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo-?
The molecular formula of Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo- is C14H17NO5.
What is the molecular weight of Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo-?
The molecular weight of Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo- is 279.11 g/mol.
Where can I buy Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo-?
You can request a quote for Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo-?
Yes, KEHONG BIO provides custom synthesis services for Benzenebutanoic acid, 4-(1,1-dimethylethyl)-3-nitro-gamma-oxo- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.