4-Hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-ene-1-carboxaldehyde
PubChem CID: 15715949
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| Compound Synonyms | PNYLZZYIHSNTOD-UHFFFAOYSA-N, 4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-carboxaldehyde, 1-Cyclohexene-1-carboxaldehyde, 4-hydroxy-2,6,6-trimethyl-3-oxo-, 4-Hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-ene-1-carboxaldehyde |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 287.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C10H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PNYLZZYIHSNTOD-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.228 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.008 |
| Compound Name | 4-Hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-ene-1-carboxaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 182.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3888578 |
| Inchi | InChI=1S/C10H14O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h5,8,12H,4H2,1-3H3 |
| Smiles | CC1=C(C(CC(C1=O)O)(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