3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal
TL;DR: 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal (CAS 4951-40-0) is a chemical compound with molecular formula C12H18O and molecular weight 178.14 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-enal
Also Known As: 3-(2,6,6-trimethylcyclohex-1-enyl)-2-propenal, 2-Propenal,3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal, 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)acrylaldehyde, 3-(2,6,6-trimethylcyclohex-1-en-1-yl)prop-2-enal
| Molecular Formula | C12H18O |
|---|---|
| Molecular Weight | 178.14 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 178.13577 |
| Heavy Atoms | 13 |
| Complexity | 256.0 |
Chemical Identifiers
| CAS Number | 4951-40-0 |
|---|---|
| SMILES | CC1=C(C(CCC1)(C)C)C=CC=O |
| InChIKey | FLOPAOUVAMIAJN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal (CAS 4951-40-0), with molecular formula C12H18O and molecular weight 178.14 g/mol. IUPAC: 3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal.
Chemical Property Profile of 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal
Property Insights of 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal. With a topological polar surface area (TPSA) of 17.1 Ų, 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal 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-propenal 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-propenal?
The CAS number of 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal is 4951-40-0.
What is the molecular formula of 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal?
The molecular formula of 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal is C12H18O.
What is the molecular weight of 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal?
The molecular weight of 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal is 178.14 g/mol.
Where can I buy 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal?
You can request a quote for 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal 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-propenal?
Yes, KEHONG BIO provides custom synthesis services for 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.