(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoic acid
PubChem CID: 121491205
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ALIUDYHBVWJOHI-SCGYNDOXSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -6.865 |
| Rotatable Bond Count | 7.0 |
| Logd | 6.139 |
| Compound Name | (2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3617947999999997 |
| Inchi | InChI=1S/C15H24O3/c1-11(2)8-14(16)9-12(3)6-5-7-13(4)10-15(17)18/h6,8,10,14,16H,5,7,9H2,1-4H3,(H,17,18)/b12-6+,13-10+/t14-/m0/s1 |
| Smiles | CC(=C[C@@H](C/C(=C/CC/C(=C/C(=O)O)/C)/C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients