4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile
TL;DR: 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile (CAS 67962-22-5) is a chemical compound with molecular formula C14H15NO and molecular weight 213.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-4,4-dimethyl-3-oxopent-1-enyl]benzonitrile
Also Known As: 4-(4,4-dimethyl-3-oxopent-1-en-1-yl)benzonitrile, 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile, 4-(4,4-dimethyl-3-oxo-pent-1-enyl)-benzonitrile, 4-[(E)-4,4-dimethyl-3-oxo-pent-1-enyl]benzonitrile, 4-[(E)-4,4-dimethyl-3-oxopent-1-enyl]benzonitrile
| Molecular Formula | C14H15NO |
|---|---|
| Molecular Weight | 213.12 g/mol |
| LogP | 3.18668 |
| Topological Polar Surface Area | 40.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 213.11537 |
| Heavy Atoms | 16 |
| Complexity | 441.10907 |
Chemical Identifiers
| CAS Number | 67962-22-5 |
|---|---|
| SMILES | CC(C)(C)C(=O)/C=C/C1=CC=C(C=C1)C#N |
Product Overview
4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile (CAS 67962-22-5), with molecular formula C14H15NO and molecular weight 213.12 g/mol. IUPAC: 4-[(E)-4,4-dimethyl-3-oxopent-1-enyl]benzonitrile.
Chemical Property Profile of 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile
Property Insights of 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile
The XLogP value of 3.18668 indicates that 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 40.86 Ų, 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile 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 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile?
The CAS number of 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile is 67962-22-5.
What is the molecular formula of 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile?
The molecular formula of 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile is C14H15NO.
What is the molecular weight of 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile?
The molecular weight of 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile is 213.12 g/mol.
Where can I buy 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile?
You can request a quote for 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(4,4-Dimethyl-3-oxo-1-pentenyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.