(E,7R,11S)-3,7,11,15-Tetramethylhexadec-2-en-1-ol
PubChem CID: 9971827
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| Compound Synonyms | (E,7R,11S)-3,7,11,15-Tetramethylhexadec-2-en-1-ol, QSPL 041, SCHEMBL16367022 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E,7R,11S)-3,7,11,15-tetramethylhexadec-2-en-1-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C20H40O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOTWFXYSPFMFNR-NBOAAFDKSA-N |
| Fcsp3 | 0.9 |
| Logs | -6.098 |
| Rotatable Bond Count | 13.0 |
| Logd | 5.967 |
| Compound Name | (E,7R,11S)-3,7,11,15-Tetramethylhexadec-2-en-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.308 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 296.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.9802418 |
| Inchi | InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19+/m0/s1 |
| Smiles | C[C@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients