Hexacosanyl caffeate
PubChem CID: 15719485
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| Compound Synonyms | hexacosanyl caffeate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexacosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 15.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H60O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | VJDKLMJTJDOWEK-ORIPQNMZSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 28.0 |
| Synonyms | hexacosanyl caffeate |
| Esol Class | Insoluble |
| Functional Groups | c/C=C/C(=O)OC, cO |
| Compound Name | Hexacosanyl caffeate |
| Exact Mass | 544.449 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.449 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 544.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-39-35(38)29-27-32-26-28-33(36)34(37)31-32/h26-29,31,36-37H,2-25,30H2,1H3/b29-27+ |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Reference:ISBN:9788185042145