9-Oxonerolidol
PubChem CID: 73331190
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| Compound Synonyms | 9-Oxonerolidol, 58865-88-6, (6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one, (S,E)-10-Hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one, HY-N2805, AKOS032948524, DA-50048, FS-10052, CS-0023346, 39703-15-6 |
|---|---|
| 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, Farnesane sesquiterpenoids |
| Deep Smiles | C=C[C@]CC/C=C/CC=O)C=CC)C)))))C)))))O)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Inchi Key | NYBCPVODSGRKRC-XETPBLJFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 9-oxo-nerolidol, 9-oxonerolidol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=CC, CC(=O)C=C(C)C, CO |
| Compound Name | 9-Oxonerolidol |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,8,10,17H,1,7,9,11H2,2-5H3/b13-8+/t15-/m1/s1 |
| Smiles | CC(=CC(=O)C/C(=C/CC[C@@](C)(C=C)O)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Reference:ISBN:9788172363130 - 2. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279