5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate
TL;DR: 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate (CAS 116465-48-6) is a chemical compound with molecular formula C12H16O3 and molecular weight 208.10994 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(5-formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl) acetate
Also Known As: 5-formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate, (5-formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl) acetate, 1,4-Cyclohexadiene-1-carboxaldehyde, 3-(acetyloxy)-4,6,6-trimethyl-, 1,4-Cyclohexadiene-1-carboxaldehyde,3-(acetyloxy)-4,6,6-trimethyl-, (5-formyl-2,4,4-trimethyl-1-cyclohexa-2,5-dienyl) Acetate
Technical Specifications
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.10994 g/mol |
| XLogP | 1.6 |
| Topological Polar Surface Area (TPSA) | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 208.10994 Da |
| Heavy Atoms | 15 |
| Complexity | 348.0 |
| SMILES | CC1=CC(C(=CC1OC(=O)C)C=O)(C)C |
| InChIKey | MSKMVNMTJKANGB-UHFFFAOYSA-N |
Chemical Property Profile of 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate
Property Insights of 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate. With a topological polar surface area (TPSA) of 43.4 Ų, 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate?
The CAS number of 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate is 116465-48-6.
What is the molecular formula of 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate?
The molecular formula of 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate is C12H16O3.
What is the molecular weight of 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate?
The molecular weight of 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate is 208.10994 g/mol.
Where can I buy 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate?
You can request a quote for 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate?
Yes, CoreyChem provides custom synthesis services for 5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.