3-[4-hydroxy-3-[(Z)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]propanoic acid
PubChem CID: 5315671
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[4-hydroxy-3-[(Z)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C19H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGRRPNPEKNCQBH-RZNTYIFUSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.978 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.982 |
| Compound Name | 3-[4-hydroxy-3-[(Z)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.85605447826087 |
| Inchi | InChI=1S/C19H26O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-5,10-11,20,23H,6-9,12H2,1-3H3,(H,21,22)/b14-5- |
| Smiles | CC(=CCC1=C(C(=CC(=C1)CCC(=O)O)C/C=C(/C)\CO)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients