3-[4-Hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid
PubChem CID: 5316551
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| Compound Synonyms | SCHEMBL7076885 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C19H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRXZPYDOSGHFEM-UHFFFAOYSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.64 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.676 |
| Compound Name | 3-[4-Hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.619135381818182 |
| Inchi | InChI=1S/C19H26O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-6,11-12,22H,7-10H2,1-4H3,(H,20,21) |
| Smiles | CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)CCC(=O)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients