4-Pentenal, 2-ethyl-
PubChem CID: 21264
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| Compound Synonyms | 2-ETHYL-4-PENTENAL, 2-ethylpent-4-enal, 4-Pentenal, 2-ethyl-, 5204-80-8, 2Ethyl4pentenal, 2-Ethyl-4-pentenal #, SCHEMBL2163231, DTXSID20966396 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | C=CCCC=O))CC |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organic oxides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.5 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethylpent-4-enal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O |
| Inchi Key | UADJTDURPOSPRM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2-ethyl-4-pentenal |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC=O |
| Compound Name | 4-Pentenal, 2-ethyl- |
| Exact Mass | 112.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12O/c1-3-5-7(4-2)6-8/h3,6-7H,1,4-5H2,2H3 |
| Smiles | CCC(CC=C)C=O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699217