(3R,5S,6E,9E)-11-methoxy-3,7,11-trimethyldodeca-1,6,9-triene-3,5-diol
PubChem CID: 163045186
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5S,6E,9E)-11-methoxy-3,7,11-trimethyldodeca-1,6,9-triene-3,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C16H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICXKFCVOIZOTLO-CBUDAHIXSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.723 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.494 |
| Compound Name | (3R,5S,6E,9E)-11-methoxy-3,7,11-trimethyldodeca-1,6,9-triene-3,5-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 268.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.5069614 |
| Inchi | InChI=1S/C16H28O3/c1-7-16(5,18)12-14(17)11-13(2)9-8-10-15(3,4)19-6/h7-8,10-11,14,17-18H,1,9,12H2,2-6H3/b10-8+,13-11+/t14-,16+/m1/s1 |
| Smiles | C/C(=C\[C@H](C[C@](C)(C=C)O)O)/C/C=C/C(C)(C)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Source_db:cmaup_ingredients