2-Methyl-4-octenal
PubChem CID: 5367755
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| Compound Synonyms | 2-Methyl-4-octenal, SCHEMBL25417536, (4E)-2-Methyl-4-octenal #, ODYUKYFFMKUDAX-AATRIKPKSA-N |
|---|---|
| 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 | CCC=O))C/C=C/CCC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-methyloct-4-enal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O |
| Inchi Key | ODYUKYFFMKUDAX-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-methyl-4-octenal |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, CC=O |
| Compound Name | 2-Methyl-4-octenal |
| Exact Mass | 140.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 140.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H16O/c1-3-4-5-6-7-9(2)8-10/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+ |
| Smiles | CCC/C=C/CC(C)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 Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616