(1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID: 101117796
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| Compound Synonyms | CHEMBL4208490 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C13H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HFQNROGZQRGTGP-GHMZBOCLSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -2.724 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.092 |
| Compound Name | (1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 212.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1113646 |
| Inchi | InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,5-8H2,1-4H3/t10-,11-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)CC[C@@H](C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Source_db:cmaup_ingredients