5-Methylheptanoic acid
PubChem CID: 112481
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| Compound Synonyms | 5-Methylheptanoic acid, 1070-68-4, Heptanoicacid, 5-methyl-, 5-methyl-heptanoic acid, Heptanoic acid, 5-methyl-, LMFA01020148, 5-methyl heptanoic acid, SCHEMBL261797, DTXSID00910211, CHEBI:179956, OJTHHBCWUMTZEY-UHFFFAOYSA-N, MFCD02258690, AKOS013464651, SY247653, DB-242478, CS-0237501, F72394, EN300-1844619 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.4 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methylheptanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C8H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJTHHBCWUMTZEY-UHFFFAOYSA-N |
| Fcsp3 | 0.875 |
| Logs | -2.186 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.707 |
| Compound Name | 5-Methylheptanoic acid |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9728268 |
| Inchi | InChI=1S/C8H16O2/c1-3-7(2)5-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10) |
| Smiles | CCC(C)CCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oplopanax Elatus (Plant) Rel Props:Source_db:cmaup_ingredients