2-Ethyl-3-propylacrolein, (Z)-
PubChem CID: 10997035
Connections displayed (default: 10).
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| Compound Synonyms | cis-2-Ethyl-2-hexenal, 2-Ethyl-2-hexenal, 2-Ethyl-3-propylacrolein, (Z)-, 2-Hexenal, 2-ethyl-, (2Z)-, UNII-0Y7M27M05R, 0Y7M27M05R, 88288-45-3, (Z)-2-ethyl-3-propylacrolein, DTXCID605295, (Z)-2-Ethyl-2-hexenal, DTXSID4025296, .alpha.-Ethyl-.beta.-N-propylacrolein, (Z)-2-ethylhexenal, cis-2-ethylhex-2-enal, .alpha.-Ethyl-2-hexenal, (Z)-2-ethylhex-2-enal, (2Z)-2-ethyl-2-hexenal, SCHEMBL6554564, (2Z)-2-ethyl-3-propylacrolein, CHEBI:189407, PYLMCYQHBRSDND-VURMDHGXSA-N, (2Z)-2-ETHYLHEX-2-ENAL, 26266-68-2, Tox21_303143, AKOS015838514, NCGC00256935-01, CAS-645-62-5, Q27237335 |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-2-ethylhex-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C8H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYLMCYQHBRSDND-VURMDHGXSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.671 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.003 |
| Compound Name | 2-Ethyl-3-propylacrolein, (Z)- |
| 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/b8-6- |
| Smiles | CCC/C=C(/CC)\C=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients