1-Hydroxydecan-3-one
PubChem CID: 105510
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| Compound Synonyms | 1-Hydroxydecan-3-one, Methyl lavender ketone, 67633-95-8, 1-Hydroxy-3-decanone, 3-Decanone, 1-hydroxy-, EINECS 266-796-9, DTXSID8052352, decan-1-ol-3-one, 1-hydroxy-decan-3-one, SCHEMBL1278378, DTXCID8030924, NS00012410, Q67880005, 266-796-9 |
|---|---|
| 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 | Fatty alcohols |
| Deep Smiles | CCCCCCCC=O)CCO |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxydecan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Inchi Key | XDFCZUMLNOYOCH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | methyllavender ketone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 1-Hydroxydecan-3-one |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| 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/C10H20O2/c1-2-3-4-5-6-7-10(12)8-9-11/h11H,2-9H2,1H3 |
| Smiles | CCCCCCCC(=O)CCO |
| 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 Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1417747