3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile
TL;DR: 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile (CAS 40244-29-9) is a chemical compound with molecular formula C12H17N and molecular weight 175.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enenitrile
Also Known As: 3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-Propenenitrile, 2-Propenenitrile, 3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 3-(2,6,6-Trimethyl-1-cyclohexenyl)acrylonitrile, 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)acrylonitrile, trans-3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile
| Molecular Formula | C12H17N |
|---|---|
| Molecular Weight | 175.14 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 175.1361 |
| Heavy Atoms | 13 |
| Complexity | 296.0 |
Chemical Identifiers
| CAS Number | 40244-29-9 |
|---|---|
| SMILES | CC1=C(C(CCC1)(C)C)C=CC#N |
| InChIKey | KRFUZADFDPVFRO-UHFFFAOYSA-N |
Product Overview
3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile (CAS 40244-29-9), with molecular formula C12H17N and molecular weight 175.14 g/mol. IUPAC: 3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enenitrile.
Chemical Property Profile of 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile
Property Insights of 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile has 0 hydrogen bond donor(s) and 1 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-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile?
The CAS number of 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile is 40244-29-9.
What is the molecular formula of 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile?
The molecular formula of 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile is C12H17N.
What is the molecular weight of 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile?
The molecular weight of 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile is 175.14 g/mol.
Where can I buy 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile?
You can request a quote for 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.