2-hydroxy-6-[(8Z,11E)-pentadeca-8,11-dienyl]benzoic acid
PubChem CID: 5318418
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-6-[(8Z,11E)-pentadeca-8,11-dienyl]benzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C22H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAOMOVYHGLSFHQ-HTKRNXBHSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.811 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.749 |
| Compound Name | 2-hydroxy-6-[(8Z,11E)-pentadeca-8,11-dienyl]benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 344.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.241019400000001 |
| Inchi | InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h4-5,7-8,15,17-18,23H,2-3,6,9-14,16H2,1H3,(H,24,25)/b5-4+,8-7- |
| Smiles | CCC/C=C/C/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients