2,2-Dimethyl-3,4-pentadienal
PubChem CID: 77678
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| Compound Synonyms | 3,4-Pentadienal, 2,2-dimethyl-, 2,2-Dimethyl-3,4-pentadienal, 2,2-dimethylpenta-3,4-dienal, 4058-51-9, AI3-28319, 2,2-dimethyl-penta-3,4-dienal, SCHEMBL9180209, 2,2-Dimethyl-3,4-pentadienal # |
|---|---|
| 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 | O=CCC=C=C)))C)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organic oxides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 127.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H10O |
| Inchi Key | QAMJLJHOJKMLEU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3,4-pentadienal,2,2-dimethyl |
| Esol Class | Very soluble |
| Functional Groups | C=C=CC, CC=O |
| Compound Name | 2,2-Dimethyl-3,4-pentadienal |
| Exact Mass | 110.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 110.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 110.15 |
| 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/C7H10O/c1-4-5-7(2,3)6-8/h5-6H,1H2,2-3H3 |
| Smiles | CC(C)(C=C=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 Allium Wallichii (Plant) Rel Props:Reference:https://doi.org/10.1016/s0167-4501(06)80207-4