11-Oxotriacontanoic acid
PubChem CID: 5320340
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 11-Oxotriacontanoic acid, 11-Oxotriacontanoate, SCHEMBL6691538 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxo fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCC=O)CCCCCCCCCC=O)O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-oxotriacontanoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H58O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZSPEMFCEKPTSF-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.793 |
| Rotatable Bond Count | 28.0 |
| Logd | 4.291 |
| Synonyms | 11-oxotriacontanoic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(C)=O |
| Compound Name | 11-Oxotriacontanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.439 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 466.8 |
| 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 |
| Esol | -9.536054600000002 |
| Inchi | InChI=1S/C30H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29(31)27-24-21-18-16-19-22-25-28-30(32)33/h2-28H2,1H3,(H,32,33) |
| Smiles | CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCC(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all