2-Undecanol acetate
PubChem CID: 85789
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| Compound Synonyms | 1-Methyldecyl acetate, undecan-2-yl acetate, 2-Undecanol, acetate, 14936-67-5, 2-Undecanol acetate, 2-Undecanol, 2-acetate, 2-Undecyl acetate, 2W9934TR9G, EINECS 239-011-2, 2-UNDECANYL ACETATE, (+/-)-2-acetoxyundecane, AI3-35685, DTXSID90884775, (+/-)-2-UNDECANOL ACETATE, 2-UNDECANOL ACETATE, (+/-)-, SCHEMBL316946, UNII-2W9934TR9G, DTXCID501024199, NS00012878, Q27255703 |
|---|---|
| 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 | CCCCCCCCCCOC=O)C)))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | undecan-2-yl acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HABRKYMFOVMIBP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9230769230769232 |
| Rotatable Bond Count | 10.0 |
| Synonyms | 2-undecanyl acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2-Undecanol acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.34 |
| 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 |
| Esol | -3.6904638 |
| Inchi | InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-12(2)15-13(3)14/h12H,4-11H2,1-3H3 |
| Smiles | CCCCCCCCCC(C)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 Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699892 - 2. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all