(S)-2,6-dimethylhept-5-enal
PubChem CID: 6994791
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| Compound Synonyms | (S)-2,6-dimethylhept-5-enal, SCHEMBL17242080, (s)-(+)-2,6-dimethyl-5-heptenal |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2,6-dimethylhept-5-enal |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C9H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGFGZTXGYTUXBA-VIFPVBQESA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (S)-2,6-dimethylhept-5-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.12 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 140.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 140.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0519011999999996 |
| Inchi | InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3/t9-/m0/s1 |
| Smiles | C[C@@H](CCC=C(C)C)C=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients