E-Caffeic acid pentyl ester
PubChem CID: 15086370
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| Compound Synonyms | E-Caffeic acid pentyl ester, 136944-11-1, CHEMBL2088769, pentyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, Pentyl 3-(3,4-Dihydroxyphenyl)Acrylate, pentyl caffeate, BDBM50276908, Pentyl (E)-3-(3,4-dihydroxyphenyl)acrylate |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P05067 |
| Iupac Name | pentyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Target Id | NPT78 |
| Xlogp | 4.1 |
| Molecular Formula | C14H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ULPIXLKKVGJPCT-SOFGYWHQSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.125 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.138 |
| Compound Name | E-Caffeic acid pentyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7405894666666666 |
| Inchi | InChI=1S/C14H18O4/c1-2-3-4-9-18-14(17)8-6-11-5-7-12(15)13(16)10-11/h5-8,10,15-16H,2-4,9H2,1H3/b8-6+ |
| Smiles | CCCCCOC(=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 Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all