1-(Hydroxymethyl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
PubChem CID: 85230392
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Is Pains | False |
| Molecular Formula | C10H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QDURJIJAJVINHQ-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 1-(Hydroxymethyl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 186.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 186.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7682562000000001 |
| Inchi | InChI=1S/C10H18O3/c1-9(2,12)8-3-5-10(13,7-11)6-4-8/h3,5,8,11-13H,4,6-7H2,1-2H3 |
| Smiles | CC(C)(C1CCC(C=C1)(CO)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients