2,2-Dimethyl-3,4-octadienal
PubChem CID: 253228
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| Compound Synonyms | 2,2-Dimethyl-3,4-octadienal, 2,2-Dimethylocta-3,4-dienal, 590-71-6, NSC75871, 3,4-Octadienal, 2,2-dimethyl, DTXSID10291487, VSFHYKIILWBKOH-UHFFFAOYSA-N, 2,2-Dimethyl-3,4-octadienal #, NSC-75871 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCC=C=CCC=O))C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Inchi Key | VSFHYKIILWBKOH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2,2-dimethyl-3,4-octadienal, 2,2-dimethyl-3,4-octadienal+, 2,2-dimetil-3,4-octadienal |
| Esol Class | Very soluble |
| Functional Groups | CC=C=CC, CC=O |
| Compound Name | 2,2-Dimethyl-3,4-octadienal |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-4-5-6-7-8-10(2,3)9-11/h6,8-9H,4-5H2,1-3H3 |
| Smiles | CCCC=C=CC(C)(C)C=O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1239551 - 2. Outgoing r'ship
FOUND_INto/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699521 - 3. Outgoing r'ship
FOUND_INto/from Ocimum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1108 - 4. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1108 - 5. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1108