(E)-3-[3-(3-methylbut-2-enyl)-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid
PubChem CID: 46840520
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[3-(3-methylbut-2-enyl)-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C18H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PGKIDWBROVCQCD-JXMROGBWSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.481 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.49 |
| Compound Name | (E)-3-[3-(3-methylbut-2-enyl)-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.346212181818182 |
| Inchi | InChI=1S/C18H22O4/c1-12(2)5-8-15-11-14(7-10-17(19)20)6-9-16(15)22-18(21)13(3)4/h5-7,9-11,13H,8H2,1-4H3,(H,19,20)/b10-7+ |
| Smiles | CC(C)C(=O)OC1=C(C=C(C=C1)/C=C/C(=O)O)CC=C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients