(3R,5S,6E,9S)-3,7,11-trimethyldodeca-1,6,10-triene-3,5,9-triol
PubChem CID: 163035366
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,5S,6E,9S)-3,7,11-trimethyldodeca-1,6,10-triene-3,5,9-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHPFCMRUFVRUQL-LRJZGPEOSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.882 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.24 |
| Compound Name | (3R,5S,6E,9S)-3,7,11-trimethyldodeca-1,6,10-triene-3,5,9-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4418939999999996 |
| Inchi | InChI=1S/C15H26O3/c1-6-15(5,18)10-14(17)9-12(4)8-13(16)7-11(2)3/h6-7,9,13-14,16-18H,1,8,10H2,2-5H3/b12-9+/t13-,14-,15+/m1/s1 |
| Smiles | CC(=C[C@H](C/C(=C/[C@H](C[C@](C)(C=C)O)O)/C)O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Source_db:cmaup_ingredients