3-Methylhept-3-enal
PubChem CID: 91478803
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| 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 | CCCC=CCC=O)))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylhept-3-enal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O |
| Inchi Key | XUHXTYLHEQONJV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3-methyl-3-heptenal |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CC=O |
| Compound Name | 3-Methylhept-3-enal |
| Exact Mass | 126.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 126.2 |
| 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/C8H14O/c1-3-4-5-8(2)6-7-9/h5,7H,3-4,6H2,1-2H3 |
| Smiles | CCCC=C(C)CC=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 Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205