3-4-Tert-butylbenzoylacrylic acid
TL;DR: 3-4-Tert-butylbenzoylacrylic acid (CAS 97678-86-9) is a chemical compound with molecular formula C14H16O3 and molecular weight 232.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-tert-butylphenyl)-4-oxobut-2-enoic acid
Also Known As: 3-4-tert-butylbenzoylacrylic acid, 3-(4-tert-Butylbenzoyl)acrylic acid, 4-(4-tert-butylphenyl)-4-oxobut-2-enoic acid, Phenol,4-butyl-2,6-dimethoxy, (2E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoic acid
| Molecular Formula | C14H16O3 |
|---|---|
| Molecular Weight | 232.11 g/mol |
| LogP | 2.8076 |
| Topological Polar Surface Area | 54.37 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 232.10994 |
| Heavy Atoms | 17 |
| Complexity | 447.35083 |
Chemical Identifiers
| CAS Number | 97678-86-9 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)C(=O)C=CC(=O)O |
Product Overview
3-4-Tert-butylbenzoylacrylic acid (CAS 97678-86-9), with molecular formula C14H16O3 and molecular weight 232.11 g/mol. IUPAC: 4-(4-tert-butylphenyl)-4-oxobut-2-enoic acid.
Chemical Property Profile of 3-4-Tert-butylbenzoylacrylic acid
Property Insights of 3-4-Tert-butylbenzoylacrylic acid
The XLogP value of 2.8076 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-4-Tert-butylbenzoylacrylic acid. With a topological polar surface area (TPSA) of 54.37 Ų, 3-4-Tert-butylbenzoylacrylic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-4-Tert-butylbenzoylacrylic acid has 1 hydrogen bond donor(s) and 2 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 3-4-Tert-butylbenzoylacrylic acid?
The CAS number of 3-4-Tert-butylbenzoylacrylic acid is 97678-86-9.
What is the molecular formula of 3-4-Tert-butylbenzoylacrylic acid?
The molecular formula of 3-4-Tert-butylbenzoylacrylic acid is C14H16O3.
What is the molecular weight of 3-4-Tert-butylbenzoylacrylic acid?
The molecular weight of 3-4-Tert-butylbenzoylacrylic acid is 232.11 g/mol.
Where can I buy 3-4-Tert-butylbenzoylacrylic acid?
You can request a quote for 3-4-Tert-butylbenzoylacrylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-4-Tert-butylbenzoylacrylic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-4-Tert-butylbenzoylacrylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.