CID 12582
PubChem CID: 12582
Connections displayed (default: 10).
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| Compound Synonyms | 2-Ethyl-2-hexenal, 2-Ethylhex-2-enal, 26266-68-2, DTXSID4025296, MFCD00006983, 2-ethyl-2-hex-enal, CHEMBL3181995, AKOS030253178, SB85342, SY051350, DB-054689, E0123, NS00077503, Q24735451 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethylhex-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C8H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYLMCYQHBRSDND-UHFFFAOYSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.245 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.648 |
| Compound Name | CID 12582 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 126.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 126.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8263337999999998 |
| Inchi | InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3 |
| Smiles | CCCC=C(CC)C=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all