8-Acetoxylinalool
PubChem CID: 17755054
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| Compound Synonyms | 8-acetoxylinalool, SCHEMBL10982919, SCHEMBL10982927, BOJXRPGLMTUOEQ-JXMROGBWSA-N, Q67879653 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=CCCC/C=C/COC=O)C))))C)))))O)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O3 |
| Inchi Key | BOJXRPGLMTUOEQ-JXMROGBWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 8-acetoxy linalool |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=CC, CO, COC(C)=O |
| Compound Name | 8-Acetoxylinalool |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| 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/C12H20O3/c1-5-12(4,14)8-6-7-10(2)9-15-11(3)13/h5,7,14H,1,6,8-9H2,2-4H3/b10-7+ |
| Smiles | C/C(=C\CCC(C)(C=C)O)/COC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698819