3-Cyano-3,5,5-trimethylcyclohexanone
TL;DR: 3-Cyano-3,5,5-trimethylcyclohexanone (CAS 7027-11-4) is a chemical compound with molecular formula C10H15NO and molecular weight 165.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3,3-trimethyl-5-oxocyclohexane-1-carbonitrile
Also Known As: Isophoronenitrile, isophorone nitrile, Allyltriethoxysilane, 3-Cyano-3,5,5-trimethylcyclohexanone, 1,3,3-trimethyl-5-oxocyclohexane-1-carbonitrile
| Molecular Formula | C10H15NO |
|---|---|
| Molecular Weight | 165.12 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 165.11537 |
| Heavy Atoms | 12 |
| Complexity | 258.0 |
Chemical Identifiers
| CAS Number | 7027-11-4 |
|---|---|
| SMILES | CC1(CC(=O)CC(C1)(C)C#N)C |
| InChIKey | JJDFVIDVSCYKDS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Cyano-3,5,5-trimethylcyclohexanone (CAS 7027-11-4), with molecular formula C10H15NO and molecular weight 165.12 g/mol. IUPAC: 1,3,3-trimethyl-5-oxocyclohexane-1-carbonitrile.
Chemical Property Profile of 3-Cyano-3,5,5-trimethylcyclohexanone
Property Insights of 3-Cyano-3,5,5-trimethylcyclohexanone
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Cyano-3,5,5-trimethylcyclohexanone. With a topological polar surface area (TPSA) of 40.9 Ų, 3-Cyano-3,5,5-trimethylcyclohexanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Cyano-3,5,5-trimethylcyclohexanone 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 3-Cyano-3,5,5-trimethylcyclohexanone?
The CAS number of 3-Cyano-3,5,5-trimethylcyclohexanone is 7027-11-4.
What is the molecular formula of 3-Cyano-3,5,5-trimethylcyclohexanone?
The molecular formula of 3-Cyano-3,5,5-trimethylcyclohexanone is C10H15NO.
What is the molecular weight of 3-Cyano-3,5,5-trimethylcyclohexanone?
The molecular weight of 3-Cyano-3,5,5-trimethylcyclohexanone is 165.12 g/mol.
Where can I buy 3-Cyano-3,5,5-trimethylcyclohexanone?
You can request a quote for 3-Cyano-3,5,5-trimethylcyclohexanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Cyano-3,5,5-trimethylcyclohexanone?
Yes, KEHONG BIO provides custom synthesis services for 3-Cyano-3,5,5-trimethylcyclohexanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.