2-[(Z,2S)-2-hydroxynonadec-14-enyl]benzene-1,4-diol
PubChem CID: 156019634
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| Compound Synonyms | CHEMBL4646199 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(Z,2S)-2-hydroxynonadec-14-enyl]benzene-1,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C25H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDUFQAAYQKQVHX-UZQCKINESA-N |
| Fcsp3 | 0.68 |
| Logs | -3.262 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.628 |
| Compound Name | 2-[(Z,2S)-2-hydroxynonadec-14-enyl]benzene-1,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 390.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.810841028571429 |
| Inchi | InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)20-22-21-24(27)18-19-25(22)28/h5-6,18-19,21,23,26-28H,2-4,7-17,20H2,1H3/b6-5-/t23-/m0/s1 |
| Smiles | CCCC/C=C\CCCCCCCCCCC[C@@H](CC1=C(C=CC(=C1)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Choerospondias Axillaris (Plant) Rel Props:Source_db:cmaup_ingredients