2-Hydroxy-3,5,5-trimethyl-4-methylenecyclohex-2-en-1-one
PubChem CID: 15715943
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| Compound Synonyms | LTFSHRILVMNKDN-UHFFFAOYSA-N, 2-hydroxy-3,5,5-trimethyl-4-methylenecyclohex-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-3,5,5-trimethyl-4-methylidenecyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C10H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTFSHRILVMNKDN-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.734 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.129 |
| Compound Name | 2-Hydroxy-3,5,5-trimethyl-4-methylenecyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.865964 |
| Inchi | InChI=1S/C10H14O2/c1-6-7(2)10(3,4)5-8(11)9(6)12/h12H,2,5H2,1,3-4H3 |
| Smiles | CC1=C(C(=O)CC(C1=C)(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients