Triacontanyl caffeate
PubChem CID: 15719486
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| Compound Synonyms | triacontanyl caffeate, tri contanyl caffeate, SCHEMBL1427294, QTBGQPUZOKCZJO-QOSDPKFLSA-N |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | triacontyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 17.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H68O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | QTBGQPUZOKCZJO-QOSDPKFLSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 32.0 |
| Synonyms | triacontanyl caffeate |
| Esol Class | Insoluble |
| Functional Groups | c/C=C/C(=O)OC, cO |
| Compound Name | Triacontanyl caffeate |
| Exact Mass | 600.512 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.512 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 601.0 |
| 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/C39H68O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-34-43-39(42)33-31-36-30-32-37(40)38(41)35-36/h30-33,35,40-41H,2-29,34H2,1H3/b33-31+ |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=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