Methyl 4-methyloctanoate
PubChem CID: 519186
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| Compound Synonyms | Methyl 4-methyloctanoate, 15870-07-2, 4-Methyloctanoic acid methyl ester, Octanoic acid, 4-methyl-, methyl ester, formyl 4-methyl-octanoate, WE(1:0/8:0(4Me)), Methyl 4-methyl-octanoate, DTXSID60333907, CHEBI:179558, 4-methyloc-tanoic acid methyl ester, LMFA07010520, 3-Methyl-heptanecarboxylic acid methyl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-methyloctanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MGQFXJXUQLOUMY-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.636 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.691 |
| Compound Name | Methyl 4-methyloctanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5628615999999997 |
| Inchi | InChI=1S/C10H20O2/c1-4-5-6-9(2)7-8-10(11)12-3/h9H,4-8H2,1-3H3 |
| Smiles | CCCCC(C)CCC(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients