2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, octadecyl ester
PubChem CID: 71374400
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| Compound Synonyms | 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, octadecyl ester, 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, octadecyl ester, (E)-, trans-Caffeic acid stearyl ester, UCA57360, 872139-53-2 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octadecyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.1 |
| Molecular Formula | C27H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYVZEPLDLPYECM-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.201 |
| Rotatable Bond Count | 20.0 |
| Logd | 4.117 |
| Compound Name | 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, octadecyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 432.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.344924806451612 |
| Inchi | InChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)21-19-24-18-20-25(28)26(29)23-24/h18-21,23,28-29H,2-17,22H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Heliotropium Hirsutissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Inulanthera Calva (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Nicotiana Raimondii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Scolopia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Trollius Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients