2-Methylnon-2-en-4-one
PubChem CID: 17942
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| Compound Synonyms | 2-Methylnon-2-en-4-one, 2903-23-3, 2-METHYL-2-NONEN-4-ONE, EINECS 220-800-5, 2-Nonen-4-one, 2-methyl-, SCHEMBL454224, 2-Methyl-2-nonen-4-one #, DTXSID70183273, NS00028605 |
|---|---|
| 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 | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCC=O)C=CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylnon-2-en-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Inchi Key | LVVHLEIGMGTYJL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-methyl-2-nonen-4-one |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C |
| Compound Name | 2-Methylnon-2-en-4-one |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| 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/C10H18O/c1-4-5-6-7-10(11)8-9(2)3/h8H,4-7H2,1-3H3 |
| Smiles | CCCCCC(=O)C=C(C)C |
| 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 Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699607