3-Nonanol acetate
PubChem CID: 108518
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| Compound Synonyms | nonan-3-yl acetate, 60826-15-5, 3-nonanol acetate, 3-Nonanol, acetate, 3-nonyl acetate, 7J2FQY0W0R, 3-Nonanol, 3-acetate, UNII-7J2FQY0W0R, FEMA NO. 4007, DTXSID50866830, EINECS 262-444-3, NONAN-3-YL ACETATE, (+/-)-, 3-acetoxynonane, nonan-3-ylacetate, SCHEMBL227644, DTXCID70815067, (+/-)NONAN-3-YL ACETATE, AKOS037643904, AS-40087, (+/-)NONAN-3-YL ACETATE [FHFI], (+/-)-NONAN-3-YL ACETATE [FHFI], NS00121684, Q27268379, 262-444-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCOC=O)C)))CC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | nonan-3-yl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O2 |
| Inchi Key | GPBFEZPGSQXMPX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 3-nonyl acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 3-Nonanol acetate |
| Exact Mass | 186.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H22O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h11H,4-9H2,1-3H3 |
| Smiles | CCCCCCC(CC)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554246