(+)-5-Methyl-3-heptanone
PubChem CID: 1715061
Connections displayed (default: 10).
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| Compound Synonyms | (+)-5-Methyl-3-heptanone, 3-Heptanone, 5-methyl-, (5S)-, (5S)-5-Methylheptan-3 one, 5-Methyl-3-heptanone, (+)-, (S)-(+)-5-Methyl-3-heptanone, UNII-Q4YD7AE57C, 20616-93-7, Q4YD7AE57C, (5S)-5-methylheptan-3-one, SCHEMBL14400112, DTXSID00364932, PSBKJPTZCVYXSD-ZETCQYMHSA-N, Q27287000 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.6 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-methylheptan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C8H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSBKJPTZCVYXSD-ZETCQYMHSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.593 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.162 |
| Compound Name | (+)-5-Methyl-3-heptanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 128.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7695329999999998 |
| Inchi | InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1 |
| Smiles | CC[C@H](C)CC(=O)CC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients