Eicosanyl caffeate
PubChem CID: 5320238
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| Compound Synonyms | Eicosanyl caffeate, 28593-90-0, icosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, 905726-67-2, Eicosanyl (E)-caffeate, DTXSID00415776, eicosyl caffeate, Eicosanylcaffeate, DTXCID70366625, CHEBI:188665, HY-N8736, AKOS025287996, Eicosanyl caffeate, analytical standard, CS-0148988 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | icosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 12.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | LTSJTDDQUOUKJT-XTQSDGFTSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | eicosanyl caffeate |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C/C(=O)OC, cO |
| Compound Name | Eicosanyl caffeate |
| Exact Mass | 460.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 460.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(32)23-21-26-20-22-27(30)28(31)25-26/h20-23,25,30-31H,2-19,24H2,1H3/b23-21+ |
| Smiles | CCCCCCCCCCCCCCCCCCCCOC(=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 Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9770972795006