Acetic acid--octan-1-ol (1/1)
PubChem CID: 71442932
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| Compound Synonyms | Acetic acid--octan-1-ol (1/1), 59461-57-3, SCHEMBL1252719, DTXSID10851782 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.9 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | acetic acid, octan-1-ol |
| Prediction Hob | 1.0 |
| Molecular Formula | C10H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DNKHEORCFQHULZ-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.165 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.216 |
| Compound Name | Acetic acid--octan-1-ol (1/1) |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 190.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 190.28 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3814546000000005 |
| Inchi | InChI=1S/C8H18O.C2H4O2/c1-2-3-4-5-6-7-8-9, 1-2(3)4/h9H,2-8H2,1H3, 1H3,(H,3,4) |
| Smiles | CCCCCCCCO.CC(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients