Cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID: 10964430
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| Compound Synonyms | Cyclohexa-1,3-diene-1-carbaldehyde, 1121-54-6, 1,3-cyclohexadiene-1-carbaldehyde, 1,3-Cyclohexadiene-1-carboxaldehyde, 2,3-dihydrobenzaldehyde, SCHEMBL322429, DTXSID30449928, LQXUYPKOOOUVJB-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCC=CC=C6C=O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 142.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclohexa-1,3-diene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O |
| Scaffold Graph Node Bond Level | C1=CCCC=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQXUYPKOOOUVJB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.744 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.255 |
| Synonyms | 1,3-cyclohexadiene-1-carboxaldehyde |
| Esol Class | Very soluble |
| Functional Groups | O=CC1=CC=CCC1 |
| Compound Name | Cyclohexa-1,3-diene-1-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 108.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 108.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 108.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2949679999999997 |
| Inchi | InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-2,4,6H,3,5H2 |
| Smiles | C1CC(=CC=C1)C=O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596