trans-3-(2,5-Dimethylbenzoyl)acrylic acid
TL;DR: trans-3-(2,5-Dimethylbenzoyl)acrylic acid (CAS 159971-25-2) is a chemical compound with molecular formula C12H12O3 and molecular weight 204.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid
Also Known As: 3-(2,5-dimethylbenzoyl)-acrylic acid, trans-3-(2,5-dimethylbenzoyl)acrylic acid, (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid, 4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid, 2-Butenoic acid,5-dimethylphenyl)-4-oxo-, (Z)-
| Molecular Formula | C12H12O3 |
|---|---|
| Molecular Weight | 204.08 g/mol |
| LogP | 2.12694 |
| Topological Polar Surface Area | 54.37 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 204.07864 |
| Heavy Atoms | 15 |
| Complexity | 430.4934 |
Chemical Identifiers
| CAS Number | 159971-25-2 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)C)C(=O)/C=C/C(=O)O |
Product Overview
trans-3-(2,5-Dimethylbenzoyl)acrylic acid (CAS 159971-25-2), with molecular formula C12H12O3 and molecular weight 204.08 g/mol. IUPAC: (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid.
Chemical Property Profile of trans-3-(2,5-Dimethylbenzoyl)acrylic acid
Property Insights of trans-3-(2,5-Dimethylbenzoyl)acrylic acid
The XLogP value of 2.12694 suggests moderate lipophilicity, balancing water solubility and membrane permeability for trans-3-(2,5-Dimethylbenzoyl)acrylic acid. With a topological polar surface area (TPSA) of 54.37 Ų, trans-3-(2,5-Dimethylbenzoyl)acrylic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, trans-3-(2,5-Dimethylbenzoyl)acrylic 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 trans-3-(2,5-Dimethylbenzoyl)acrylic acid?
The CAS number of trans-3-(2,5-Dimethylbenzoyl)acrylic acid is 159971-25-2.
What is the molecular formula of trans-3-(2,5-Dimethylbenzoyl)acrylic acid?
The molecular formula of trans-3-(2,5-Dimethylbenzoyl)acrylic acid is C12H12O3.
What is the molecular weight of trans-3-(2,5-Dimethylbenzoyl)acrylic acid?
The molecular weight of trans-3-(2,5-Dimethylbenzoyl)acrylic acid is 204.08 g/mol.
Where can I buy trans-3-(2,5-Dimethylbenzoyl)acrylic acid?
You can request a quote for trans-3-(2,5-Dimethylbenzoyl)acrylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for trans-3-(2,5-Dimethylbenzoyl)acrylic acid?
Yes, KEHONG BIO provides custom synthesis services for trans-3-(2,5-Dimethylbenzoyl)acrylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.