2,4,4-三甲基-3-氧代戊腈
TL;DR: 2,4,4-三甲基-3-氧代戊腈 (CAS 29509-04-4) is a chemical compound with molecular formula C8H13NO and molecular weight 139.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,4,4-三甲基-3-氧代戊腈
2,4,4-trimethyl-3-oxopentanenitrile
Also Known As: 2,4,4-trimethyl-3-oxopentanenitrile, 2,4,4-Trimethyl-3-oxovaleronitrile, Pentanenitrile, 2,4,4-trimethyl-3-oxo-, 2,4,4-trimethyl-3-oxo-pentanenitrile, Pentanenitrile,2,4,4-trimethyl-3-oxo-
| Molecular Formula | C8H13NO |
|---|---|
| Molecular Weight | 139.10 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 139.09972 |
| Heavy Atoms | 10 |
| Complexity | 179.0 |
Chemical Identifiers
| CAS Number | 29509-04-4 |
|---|---|
| SMILES | CC(C#N)C(=O)C(C)(C)C |
| InChIKey | YZYCNKBQLMRDMT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,4,4-三甲基-3-氧代戊腈 (CAS 29509-04-4), with molecular formula C8H13NO and molecular weight 139.10 g/mol. IUPAC: 2,4,4-trimethyl-3-oxopentanenitrile.
Chemical Property Profile of 2,4,4-三甲基-3-氧代戊腈
Property Insights of 2,4,4-三甲基-3-氧代戊腈
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,4,4-三甲基-3-氧代戊腈. With a topological polar surface area (TPSA) of 40.9 Ų, 2,4,4-三甲基-3-氧代戊腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,4,4-三甲基-3-氧代戊腈 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 2,4,4-三甲基-3-氧代戊腈?
The CAS number of 2,4,4-三甲基-3-氧代戊腈 is 29509-04-4.
What is the molecular formula of 2,4,4-三甲基-3-氧代戊腈?
The molecular formula of 2,4,4-三甲基-3-氧代戊腈 is C8H13NO.
What is the molecular weight of 2,4,4-三甲基-3-氧代戊腈?
The molecular weight of 2,4,4-三甲基-3-氧代戊腈 is 139.10 g/mol.
Where can I buy 2,4,4-三甲基-3-氧代戊腈?
You can request a quote for 2,4,4-三甲基-3-氧代戊腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,4,4-三甲基-3-氧代戊腈?
Yes, KEHONG BIO provides custom synthesis services for 2,4,4-三甲基-3-氧代戊腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.