1,3,5-Tridecanoylbenzene
PubChem CID: 86173717
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| Compound Synonyms | 1,3,5-tridecanoylbenzene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCCCCCCC=O)cccccc6)C=O)CCCCCCCCC))))))))))))C=O)CCCCCCCCC |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3,5-di(decanoyl)phenyl]decan-1-one |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 13.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H60O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | MFGKFQHFYRRCPX-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 27.0 |
| Synonyms | 1,3,5-tridecanoylbenzene |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O |
| Compound Name | 1,3,5-Tridecanoylbenzene |
| Exact Mass | 540.454 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.454 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 540.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H60O3/c1-4-7-10-13-16-19-22-25-34(37)31-28-32(35(38)26-23-20-17-14-11-8-5-2)30-33(29-31)36(39)27-24-21-18-15-12-9-6-3/h28-30H,4-27H2,1-3H3 |
| Smiles | CCCCCCCCCC(=O)C1=CC(=CC(=C1)C(=O)CCCCCCCCC)C(=O)CCCCCCCCC |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Reference:ISBN:9788185042145