hexacosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 6479500
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | hexacosyl-p-coumarate, hexacosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, Hexacosyl 4'-hydroxy-trans-cinnamate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexacosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 15.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H60O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZCAUZSZQPVKQY-CCFHIKDMSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.7428571428571429 |
| Logs | -7.237 |
| Rotatable Bond Count | 28.0 |
| Logd | 4.778 |
| Synonyms | hexacosyl p-coumarate, hexacosyl-p-coumarate |
| Esol Class | Insoluble |
| Functional Groups | c/C=C/C(=O)OC, cO |
| Compound Name | hexacosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.454 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.454 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 528.8 |
| 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 |
| Esol | -10.84408650526316 |
| Inchi | InChI=1S/C35H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-38-35(37)31-28-33-26-29-34(36)30-27-33/h26-31,36H,2-25,32H2,1H3/b31-28+ |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Resinifera (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Rubus Chingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rubus Coreanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tamarix Dioica (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042145