Methyl 5-methylhexanoate
PubChem CID: 519894
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| Compound Synonyms | Methyl 5-methylhexanoate, 2177-83-5, methyl 5-methylcaproate, Hexanoic acid,5-methyl-, methyl ester, Hexanoic acid, 5-methyl-, methyl ester, Methyl isoheptanoate, METHYL5-METHYLHEXANOATE, DTXSID50334185, 5-Methylhexanoic acid methyl ester, UA4G97FAB4, SCHEMBL130826, DTXCID60285275, CHEBI:179944, LMFA07010957, MFCD00190160, AKOS006274687, G68181 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Description | Isolated from hop oil (Humulus lupulus). Methyl 5-methylhexanoate is found in alcoholic beverages. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 97.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5-methylhexanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 2.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Molecular Formula | C8H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMHVFMBDCWCBHO-UHFFFAOYSA-N |
| Fcsp3 | 0.875 |
| Logs | -2.552 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.911 |
| Synonyms | Hexanoic acid, 5-methyl-, methyl ester, Methyl 5-methylhexanoate, Methyl 5-methylhexanoic acid |
| Compound Name | Methyl 5-methylhexanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 144.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -2.1366268 |
| Inchi | InChI=1S/C8H16O2/c1-7(2)5-4-6-8(9)10-3/h7H,4-6H2,1-3H3 |
| Smiles | CC(C)CCCC(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Fatty acid methyl esters |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Reference: