Nonahexacontanoic acid
PubChem CID: 38626
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| Compound Synonyms | NONAHEXACONTANOIC ACID, 40710-32-5, DTXSID70193695, SCHEMBL1250108, DTXCID10116186 |
|---|---|
| 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 | Mycolic acids |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O |
| Heavy Atom Count | 71.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 913.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | nonahexacontanoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 35.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C69H138O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTUPKHQFSAAMEE-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.9855072463768116 |
| Logs | -9.783 |
| Rotatable Bond Count | 67.0 |
| Logd | 6.197 |
| Synonyms | nonahexacontanoic acid |
| Esol Class | Insoluble |
| Functional Groups | CC(=O)O |
| Compound Name | Nonahexacontanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 999.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 999.07 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 999.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -24.19003819999999 |
| Inchi | InChI=1S/C69H138O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69(70)71/h2-68H2,1H3,(H,70,71) |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 Combretum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965 - 3. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 4. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748