2-Methyl-oct-2-enedial
PubChem CID: 5370208
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| Compound Synonyms | 2-Methyl-oct-2-enedial, (2E)-2-Methyl-2-octenedial, IJKVSODAGYUPNR-RMKNXTFCSA-N, (2E)-2-Methyl-2-octenedial #, 38061-92-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | O=CCCCC/C=C/C=O))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-methyloct-2-enedial |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O2 |
| Inchi Key | IJKVSODAGYUPNR-RMKNXTFCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2-methyl-oct-2-enedial |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(C)C=O, CC=O |
| Compound Name | 2-Methyl-oct-2-enedial |
| Exact Mass | 154.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H14O2/c1-9(8-11)6-4-2-3-5-7-10/h6-8H,2-5H2,1H3/b9-6+ |
| Smiles | C/C(=C\CCCCC=O)/C=O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1653796