2-Methyl-E,E-3,13-octadecadien-1-ol
PubChem CID: 5364413
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| Compound Synonyms | 2-Methyl-E,E-3,13-octadecadien-1-ol, ZIOOKYHAOBSYOH-ZSTZHTMOSA-N, (3E,13Z)-2-Methyl-3,13-octadecadien-1-ol # |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E,13Z)-2-methyloctadeca-3,13-dien-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C19H36O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIOOKYHAOBSYOH-ZSTZHTMOSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.911 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.526 |
| Compound Name | 2-Methyl-E,E-3,13-octadecadien-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.277 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 280.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.197375199999999 |
| Inchi | InChI=1S/C19H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)18-20/h6-7,16-17,19-20H,3-5,8-15,18H2,1-2H3/b7-6-,17-16+ |
| Smiles | CCCC/C=C\CCCCCCCC/C=C/C(C)CO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients