[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-5-pentylphenyl] acetate
PubChem CID: 44139615
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| Compound Synonyms | CHEMBL553226 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-5-pentylphenyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C23H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQWZDPKQSSITCN-GHRIWEEISA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -3.384 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.607 |
| Compound Name | [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-5-pentylphenyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.117574644444445 |
| Inchi | InChI=1S/C23H34O4/c1-6-7-8-12-19-15-21(25)20(23(22(19)26)27-18(5)24)14-13-17(4)11-9-10-16(2)3/h10,13,15,25-26H,6-9,11-12,14H2,1-5H3/b17-13+ |
| Smiles | CCCCCC1=CC(=C(C(=C1O)OC(=O)C)C/C=C(\C)/CCC=C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all