(s)-2-Acetoxyundecane
PubChem CID: 11274230
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| Compound Synonyms | (s)-2-acetoxyundecane, SCHEMBL4441166, acetic acid 1-methyl-decyl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-undecan-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C13H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HABRKYMFOVMIBP-LBPRGKRZSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -4.69 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.866 |
| Compound Name | (s)-2-Acetoxyundecane |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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/t12-/m0/s1 |
| Smiles | CCCCCCCCC[C@H](C)OC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients