3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid
TL;DR: 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid (CAS 121625-80-7) is a chemical compound with molecular formula C12H14O4 and molecular weight 222.0892 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid
Also Known As: 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid, 1222AD, BAS 09977203, 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid, 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid
Technical Specifications
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.0892 g/mol |
| XLogP | 2.2 |
| Topological Polar Surface Area (TPSA) | 67.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 222.0892 Da |
| Heavy Atoms | 16 |
| Complexity | 334.0 |
| SMILES | CC1=C(OC2=C1C(=O)CC(C2)(C)C)C(=O)O |
| InChIKey | AUDCUKXUYOTTBM-UHFFFAOYSA-N |
Chemical Property Profile of 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid
Property Insights of 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid. The TPSA of 67.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid. Following Lipinski's Rule of Five, 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid?
The CAS number of 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid is 121625-80-7.
What is the molecular formula of 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid?
The molecular formula of 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid is C12H14O4.
What is the molecular weight of 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid?
The molecular weight of 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid is 222.0892 g/mol.
Where can I buy 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid?
You can request a quote for 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid?
Yes, CoreyChem provides custom synthesis services for 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.