3-Heptanone, 4-methyl-, (4S)-
PubChem CID: 11457703
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| Compound Synonyms | 3-Heptanone, 4-methyl-, (4S)-, 51532-30-0, (4S)-4-METHYLHEPTAN-3-ONE, 4S-Methylheptan-3-one, (S)-4-Methylheptan-3-one, (S)-(+)-4-methyl-3-heptanone, (s)-4-methyl-3-heptanone, CB5TD5A4UB, SNT65QN5WX, (4R)-4-Methyl-3-heptanone, (4S)-4-Methyl-3-heptanone, SCHEMBL10890015, DTXSID90466419, 4-Methylheptan-3-one, (4R)-, 4-Methylheptan-3-one, (4S)-, CHEBI:195860, MVLRILUUXLBENA-ZETCQYMHSA-N, (R)-(-)-4-Methyl-3-heptanone, 51532-31-1, 3-Heptanone, 4-methyl-, (4R)-, LMFA12000092 |
|---|---|
| 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 | (4S)-4-methylheptan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C8H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVLRILUUXLBENA-ZETCQYMHSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.776 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.475 |
| Compound Name | 3-Heptanone, 4-methyl-, (4S)- |
| 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 | -1.8577329999999999 |
| Inchi | InChI=1S/C8H16O/c1-4-6-7(3)8(9)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1 |
| Smiles | CCC[C@H](C)C(=O)CC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients