Tritriacontane-16,18-dione
PubChem CID: 154874
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| Compound Synonyms | 24514-86-1, Tritriacontane-16,18-dione, n-Tritriacontan-16,18-dione, N-Tritriacontane-16,18-dione, 16,18-Tritriacontanedione, 4QUF6P7Y9C, UNII-4QUF6P7Y9C, CCRIS 4507, tritriacontan-16,18-dione, CHEBI:9752, SCHEMBL1250561, DTXSID1040247, BYKYTXUAKJDVPV-UHFFFAOYSA-N, ZAA51486, LMFA12000007, AKOS025287985, n-TRITRIACONTANE-16-18-DIONE, TRITRIACONTANE-16,18-DIONE, N-, CS-0203598, C08394, Q27108488 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)CC=O)CCCCCCCCCCCCCCC |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tritriacontane-16,18-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 14.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H64O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYKYTXUAKJDVPV-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.9393939393939394 |
| Logs | -6.657 |
| Rotatable Bond Count | 30.0 |
| Logd | 5.699 |
| Synonyms | n-tritriacontan-16,18-dione |
| Esol Class | Insoluble |
| Functional Groups | CC(C)=O |
| Compound Name | Tritriacontane-16,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.491 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.491 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 492.9 |
| 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 | -10.668212600000002 |
| Inchi | InChI=1S/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC |
| Nring | 0.0 |
| 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 Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Calycanthus Floridus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Canarium Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Melaleuca Leucadendra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all