5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one
TL;DR: 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one (CAS 72036-56-7) is a chemical compound with molecular formula C15H15NO and molecular weight 225.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(5,5-dimethyl-3-oxocyclohexen-1-yl)benzonitrile
Also Known As: 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one, 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-enone, 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)benzonitrile, 5,5-Dimethyl-3-(4-cyanophenyl)-cyclohex-2-en-1-one, Benzonitrile,4-(5,5-dimethyl-3-oxo-1-cyclohexen-1-yl)-
| Molecular Formula | C15H15NO |
|---|---|
| Molecular Weight | 225.12 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 225.11537 |
| Heavy Atoms | 17 |
| Complexity | 388.0 |
Chemical Identifiers
| CAS Number | 72036-56-7 |
|---|---|
| SMILES | CC1(CC(=CC(=O)C1)C2=CC=C(C=C2)C#N)C |
| InChIKey | HQFHRYXMAZCIEF-UHFFFAOYSA-N |
Product Overview
5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one (CAS 72036-56-7), with molecular formula C15H15NO and molecular weight 225.12 g/mol. IUPAC: 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)benzonitrile.
Chemical Property Profile of 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one
Property Insights of 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one. With a topological polar surface area (TPSA) of 40.9 Ų, 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one 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 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one?
The CAS number of 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one is 72036-56-7.
What is the molecular formula of 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one?
The molecular formula of 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one is C15H15NO.
What is the molecular weight of 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one?
The molecular weight of 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one is 225.12 g/mol.
Where can I buy 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one?
You can request a quote for 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one?
Yes, KEHONG BIO provides custom synthesis services for 5,5-Dimethyl-3-(4-cyanophenyl)cyclohex-2-en-1-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.