(2S)-2-ethylhexanal
PubChem CID: 1550855
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| Compound Synonyms | (2S)-2-ethylhexanal, 58712-09-7, DTXSID90364340, SCHEMBL5470583, DTXCID80315386, LGYNIFWIKSEESD-QMMMGPOBSA-N |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 69.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-ethylhexanal |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C8H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGYNIFWIKSEESD-QMMMGPOBSA-N |
| Fcsp3 | 0.875 |
| Logs | -2.123 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.534 |
| Compound Name | (2S)-2-ethylhexanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 128.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9240329999999997 |
| Inchi | InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3/t8-/m0/s1 |
| Smiles | CCCC[C@H](CC)C=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients