(3S)-3-methoxy-4,6,6-trimethylcyclohexa-1,4-diene-1-carbaldehyde
PubChem CID: 162858747
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-methoxy-4,6,6-trimethylcyclohexa-1,4-diene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C11H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LMYSRVXSJXALBH-JTQLQIEISA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -1.99 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.322 |
| Compound Name | (3S)-3-methoxy-4,6,6-trimethylcyclohexa-1,4-diene-1-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 180.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 180.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8146313999999997 |
| Inchi | InChI=1S/C11H16O2/c1-8-6-11(2,3)9(7-12)5-10(8)13-4/h5-7,10H,1-4H3/t10-/m0/s1 |
| Smiles | CC1=CC(C(=C[C@@H]1OC)C=O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euchresta Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients