(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one
PubChem CID: 522417
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| Compound Synonyms | Tagetonol, (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one, 6-hydroxy-2,6-dimethyloct-7-en-4-one, 71547-63-2, SCHEMBL5803753, DTXSID50334948, CHEBI:180213, HPKAJXIDKBSLHJ-UHFFFAOYSA-N, DTXSID701274605, 23007-34-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=CCCC=O)CCC)C)))))O)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from the essential oil of yuzu (Citrus junos). (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one is found in citrus. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 173.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-2,6-dimethyloct-7-en-4-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Inchi Key | HPKAJXIDKBSLHJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | tagetonol |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC(C)=O, CO |
| Compound Name | (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one |
| Kingdom | Organic compounds |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5,8,12H,1,6-7H2,2-4H3 |
| Smiles | CC(C)CC(=O)CC(C)(C=C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta-hydroxy ketones |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643722 - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138