4-Methyl-3-pentenal
PubChem CID: 21457
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| Compound Synonyms | 4-METHYL-3-PENTENAL, 4-methylpent-3-enal, 5362-50-5, Pyroterebaldehyde, 3-Pentenal, 4-methyl-, DTXSID30201861, 3-methyl-2-butene carboxaldehyde, DTXCID60124352, CHEBI:229262, DA-16681 |
|---|---|
| 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 | Acyclic monoterpenoids |
| Deep Smiles | O=CCC=CC)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 78.2 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylpent-3-enal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O |
| Inchi Key | PQTHXJVFTDWEEE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-methyl-3-pentenal |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CC=O |
| Compound Name | 4-Methyl-3-pentenal |
| Exact Mass | 98.0732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.0732 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 98.14 |
| 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/C6H10O/c1-6(2)4-3-5-7/h4-5H,3H2,1-2H3 |
| Smiles | CC(=CCC=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643750