2,6-Dimethyl-2-heptenal
PubChem CID: 5352222
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,6-dimethyl-2-heptenal, SCHEMBL1783297, YXVDCUSVRUNXEM-RMKNXTFCSA-N |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2,6-dimethylhept-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C9H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXVDCUSVRUNXEM-RMKNXTFCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.273 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.177 |
| Compound Name | 2,6-Dimethyl-2-heptenal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 140.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1401011999999993 |
| Inchi | InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h6-8H,4-5H2,1-3H3/b9-6+ |
| Smiles | CC(C)CC/C=C(\C)/C=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients