(3S,6E)-3,7,11-trimethyldodeca-1,6,11-trien-3-ol
PubChem CID: 163001199
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S,6E)-3,7,11-trimethyldodeca-1,6,11-trien-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCQMKMYPKNZRCW-ATGUSINASA-N |
| Fcsp3 | 0.6 |
| Logs | -4.179 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.876 |
| Compound Name | (3S,6E)-3,7,11-trimethyldodeca-1,6,11-trien-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9289063999999994 |
| Inchi | InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,11,16H,1-2,7-10,12H2,3-5H3/b14-11+/t15-/m1/s1 |
| Smiles | CC(=C)CCC/C(=C/CC[C@@](C)(C=C)O)/C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Reptans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Girgensohnia Diptera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Smallanthus Glabratus (Plant) Rel Props:Source_db:cmaup_ingredients