10,12-Pentacosadiynoic acid
PubChem CID: 538433
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 10,12-Pentacosadiynoic acid, 66990-32-7, pentacosa-10,12-diynoic acid, 10-12-Pentacosadiynoic acid, DTXSID20337082, 10,12-Pentacosadiynoicacid, PCDA cpd, C25H42O2, MFCD00041684, SCHEMBL93632, 10, 12-pentacosadiynoic acid, DTXCID10288170, AKOS001016092, AS-59405, P1030, D92058, 10,12-Pentacosadiynoic acid, >=97.0% (HPLC), Z56760628, 614-006-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCCCC#CC#CCCCCCCCCC=O)O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentacosa-10,12-diynoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H42O2 |
| Inchi Key | ZPUDRBWHCWYMQS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | 10,12-pentacosadiynoic acid, 10-12-pentacosadiynoic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC#CC#CC, CC(=O)O |
| Compound Name | 10,12-Pentacosadiynoic acid |
| Exact Mass | 374.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 374.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-12,17-24H2,1H3,(H,26,27) |
| Smiles | CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616