(2R)-4-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-2-methylbutanoic acid
PubChem CID: 11053833
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-4-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-2-methylbutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C14H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PHRPMBLSUPFUQJ-SUNKGSAMSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -2.684 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.465 |
| Compound Name | (2R)-4-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-2-methylbutanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 242.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0001257999999993 |
| Inchi | InChI=1S/C14H26O3/c1-10(12(15)16)6-7-11-13(2,3)8-5-9-14(11,4)17/h10-11,17H,5-9H2,1-4H3,(H,15,16)/t10-,11+,14+/m1/s1 |
| Smiles | C[C@H](CC[C@@H]1[C@@](CCCC1(C)C)(C)O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients