(9R,13R)-12-oxophytodienoic acid
TL;DR: (9R,13R)-12-oxophytodienoic acid (CAS 111956-15-1) is a chemical compound with molecular formula C18H28O3 and molecular weight 292.20386 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
8-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid
Also Known As: o-Phytodienoic acid, rac 12-Oxophytodienoic Acid, (9R,13R)-12-oxophytodienoic acid, (9R,13R)-OPDA, (+/-)-12-Oxophytodienoic Acid
Technical Specifications
| Molecular Formula | C18H28O3 |
| Molecular Weight | 292.20386 g/mol |
| XLogP | 4.7 |
| Topological Polar Surface Area (TPSA) | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 11 |
| Exact Mass | 292.20386 Da |
| Heavy Atoms | 21 |
| Complexity | 382.0 |
| SMILES | CC/C=C\C[C@@H]1[C@@H](C=CC1=O)CCCCCCCC(=O)O |
| InChIKey | PMTMAFAPLCGXGK-GTOOTHNYSA-N |
Chemical Property Profile of (9R,13R)-12-oxophytodienoic acid
Property Insights of (9R,13R)-12-oxophytodienoic acid
The XLogP value of 4.7 indicates that (9R,13R)-12-oxophytodienoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.4 Ų, (9R,13R)-12-oxophytodienoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (9R,13R)-12-oxophytodienoic acid has 1 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 (9R,13R)-12-oxophytodienoic acid?
The CAS number of (9R,13R)-12-oxophytodienoic acid is 111956-15-1.
What is the molecular formula of (9R,13R)-12-oxophytodienoic acid?
The molecular formula of (9R,13R)-12-oxophytodienoic acid is C18H28O3.
What is the molecular weight of (9R,13R)-12-oxophytodienoic acid?
The molecular weight of (9R,13R)-12-oxophytodienoic acid is 292.20386 g/mol.
Where can I buy (9R,13R)-12-oxophytodienoic acid?
You can request a quote for (9R,13R)-12-oxophytodienoic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for (9R,13R)-12-oxophytodienoic acid?
Yes, CoreyChem provides custom synthesis services for (9R,13R)-12-oxophytodienoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.