(3S,4S)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde
PubChem CID: 9989621
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| Compound Synonyms | CHEMBL4174296 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 194.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C10H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZPACRXLIAKZISA-VHSXEESVSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.585 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.885 |
| Compound Name | (3S,4S)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6267631999999996 |
| Inchi | InChI=1S/C10H16O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-7,9-10,12H,3-4H2,1-2H3/t9-,10+/m0/s1 |
| Smiles | CC(C)[C@@H]1CCC(=C[C@H]1O)C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Fruticosum (Plant) Rel Props:Source_db:cmaup_ingredients