5,7,11-Tridecatriene-3,4-diol, 3,8,12-trimethyl-
PubChem CID: 6437622
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| Compound Synonyms | 6379-55-1, 5,7,11-Tridecatriene-3,4-diol, 3,8,12-trimethyl-, (5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol, SCHEMBL328903 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C16H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LYXITZQJPFABBF-ZZAMHKPASA-N |
| Fcsp3 | 0.625 |
| Logs | -3.314 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.019 |
| Compound Name | 5,7,11-Tridecatriene-3,4-diol, 3,8,12-trimethyl- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 252.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.488067599999999 |
| Inchi | InChI=1S/C16H28O2/c1-6-16(5,18)15(17)12-8-11-14(4)10-7-9-13(2)3/h8-9,11-12,15,17-18H,6-7,10H2,1-5H3/b12-8+,14-11+ |
| Smiles | CCC(C)(C(/C=C/C=C(\C)/CCC=C(C)C)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients