4,6,6-Trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde
PubChem CID: 130025349
Connections displayed (default: 10).
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C10H12O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NJBPXWCZSHLTGL-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.128 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.854 |
| Compound Name | 4,6,6-Trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7496648 |
| Inchi | InChI=1S/C10H12O2/c1-7-4-5-8(6-11)10(2,3)9(7)12/h4-6H,1-3H3 |
| Smiles | CC1=CC=C(C(C1=O)(C)C)C=O |
| 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 Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients