tetracosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 5320239
Connections displayed (default: 10).
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| Compound Synonyms | tetracosyl caffeate, NP02140176-46, tetracosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEBI:229184, BDBM233115, Tetracosyl 3-(3,4-dihydroxyphenyl) acrylate (2) |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tetracosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 14.4 |
| Molecular Formula | C33H56O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMRFEDBTCSVDGN-IMVLJIQESA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -6.178 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.404 |
| Compound Name | tetracosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 516.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.4950034 |
| Inchi | InChI=1S/C33H56O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-37-33(36)27-25-30-24-26-31(34)32(35)29-30/h24-27,29,34-35H,2-23,28H2,1H3/b27-25+ |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boehmeria Pannosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cirsium Carolinianum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dipentodon Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hypericum Oblongifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Piper Lanceifolium (Plant) Rel Props:Source_db:cmaup_ingredients