6-Methyloctanoate
PubChem CID: 53437058
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| Compound Synonyms | 6-methyloctanoate, DTXSID40700991, DTXCID60651739 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyloctanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C9H17O2- |
| Prediction Swissadme | 1.0 |
| Inchi Key | GPOPHQSTNHUENT-UHFFFAOYSA-M |
| Fcsp3 | 0.8888888888888888 |
| Logs | -4.193 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.576 |
| Compound Name | 6-Methyloctanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 157.123 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 157.123 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 157.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2412446000000004 |
| Inchi | InChI=1S/C9H18O2/c1-3-8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/p-1 |
| Smiles | CCC(C)CCCCC(=O)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients