Hexanenitrile, 4-ethyl-4-methyl-3-oxo-
TL;DR: Hexanenitrile, 4-ethyl-4-methyl-3-oxo- (CAS 87539-07-9) is a chemical compound with molecular formula C9H15NO and molecular weight 153.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-ethyl-4-methyl-3-oxohexanenitrile
Also Known As: 4-ethyl-4-methyl-3-oxohexanenitrile, Hexanenitrile, 4-ethyl-4-methyl-3-oxo-, (2-ethyl-2-methylbutyryl)acetonitrile, 4-Ethyl-4-methyl-3-oxo-hexanenitrile, 1-ethyl-1-methylpropyl cyanomethyl ketone
| Molecular Formula | C9H15NO |
|---|---|
| Molecular Weight | 153.12 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 153.11537 |
| Heavy Atoms | 11 |
| Complexity | 183.0 |
Chemical Identifiers
| CAS Number | 87539-07-9 |
|---|---|
| SMILES | CCC(C)(CC)C(=O)CC#N |
| InChIKey | GYQJBKNRGDNJOA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexanenitrile, 4-ethyl-4-methyl-3-oxo- (CAS 87539-07-9), with molecular formula C9H15NO and molecular weight 153.12 g/mol. IUPAC: 4-ethyl-4-methyl-3-oxohexanenitrile.
Chemical Property Profile of Hexanenitrile, 4-ethyl-4-methyl-3-oxo-
Property Insights of Hexanenitrile, 4-ethyl-4-methyl-3-oxo-
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Hexanenitrile, 4-ethyl-4-methyl-3-oxo-. With a topological polar surface area (TPSA) of 40.9 Ų, Hexanenitrile, 4-ethyl-4-methyl-3-oxo- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexanenitrile, 4-ethyl-4-methyl-3-oxo- has 0 hydrogen bond donor(s) and 2 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 Hexanenitrile, 4-ethyl-4-methyl-3-oxo-?
The CAS number of Hexanenitrile, 4-ethyl-4-methyl-3-oxo- is 87539-07-9.
What is the molecular formula of Hexanenitrile, 4-ethyl-4-methyl-3-oxo-?
The molecular formula of Hexanenitrile, 4-ethyl-4-methyl-3-oxo- is C9H15NO.
What is the molecular weight of Hexanenitrile, 4-ethyl-4-methyl-3-oxo-?
The molecular weight of Hexanenitrile, 4-ethyl-4-methyl-3-oxo- is 153.12 g/mol.
Where can I buy Hexanenitrile, 4-ethyl-4-methyl-3-oxo-?
You can request a quote for Hexanenitrile, 4-ethyl-4-methyl-3-oxo- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexanenitrile, 4-ethyl-4-methyl-3-oxo-?
Yes, KEHONG BIO provides custom synthesis services for Hexanenitrile, 4-ethyl-4-methyl-3-oxo- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.