Octadecyl caffeate
PubChem CID: 5320237
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| Compound Synonyms | Octadecyl caffeate, 69573-60-0, n-octadecyl caffeate, Caffeic acid n-octadecyl ester, 458UK7GX7M, trans-Caffeic acid stearyl ester, 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, octadecyl ester, (2E)-, octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEMBL471797, OCTADECYL (2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATE, 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, octadecyl ester, (E)-, Octadecylcaffeate, n-octadecyl ester, UNII-458UK7GX7M, Octadecyl (2E)-3-(3,4-dihydroxyphenyl)acrylate, SCHEMBL883450, 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, octadecyl ester, (E)-, trans-Caffeic acid stearyl ester, HY-N3159, BDBM50479621, AKOS025287875, FS-8770, DA-76376, CS-0023393, Octadecyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q7ZJM1, n.a. |
| Iupac Name | octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.1 |
| Molecular Formula | C27H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYVZEPLDLPYECM-XUTLUUPISA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.201 |
| Rotatable Bond Count | 20.0 |
| Logd | 4.117 |
| Compound Name | Octadecyl caffeate |
| 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/b21-19+ |
| Smiles | CCCCCCCCCCCCCCCCCCOC(=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 Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all