(2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid
TL;DR: (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid (CAS 382-90-1) is a chemical compound with molecular formula C13H16O4 and molecular weight 236.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid
Also Known As: (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid, Methyl 2-(trifluoromethyl)acrylate, BAS 10145998, 2-(2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-3-yl)acetic acid, 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid
| Molecular Formula | C13H16O4 |
|---|---|
| Molecular Weight | 236.10 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 67.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 236.10486 |
| Heavy Atoms | 17 |
| Complexity | 347.0 |
Chemical Identifiers
| CAS Number | 382-90-1 |
|---|---|
| SMILES | CC1=C(C2=C(O1)CC(CC2=O)(C)C)CC(=O)O |
| InChIKey | QXTOASVQCPLPEK-UHFFFAOYSA-N |
Product Overview
(2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid (CAS 382-90-1), with molecular formula C13H16O4 and molecular weight 236.10 g/mol. IUPAC: 2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetic acid.
Chemical Property Profile of (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid
Property Insights of (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid. The TPSA of 67.5 Ų falls within the moderate polarity range, balancing permeability and solubility for (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid. Following Lipinski's Rule of Five, (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic 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
Frequently Asked Questions
What is the CAS number of (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid?
The CAS number of (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid is 382-90-1.
What is the molecular formula of (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid?
The molecular formula of (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid is C13H16O4.
What is the molecular weight of (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid?
The molecular weight of (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid is 236.10 g/mol.
Where can I buy (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid?
You can request a quote for (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid?
Yes, KEHONG BIO provides custom synthesis services for (2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.