4,4,8-Trimethyl-non-7-en-2-one
PubChem CID: 538954
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| Compound Synonyms | 4,4,8-Trimethyl-non-7-en-2-one, AFTMGFUCSPVUSF-UHFFFAOYSA-N, 4,4,8-Trimethyl-7-nonen-2-one # |
|---|---|
| Ghose Rule | True |
| 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 | CC=CCCCCC=O)C)))C)C)))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,8-trimethylnon-7-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O |
| Inchi Key | AFTMGFUCSPVUSF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 4, 4, 8-trimethyl-non-7-en-2-one |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | 4,4,8-Trimethyl-non-7-en-2-one |
| Exact Mass | 182.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.3 |
| 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/C12H22O/c1-10(2)7-6-8-12(4,5)9-11(3)13/h7H,6,8-9H2,1-5H3 |
| Smiles | CC(=CCCC(C)(C)CC(=O)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 Euryale Ferox (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1595165