(3S)-7-methoxy-3,7-dimethyloctanal
PubChem CID: 6999891
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| Compound Synonyms | 134678-53-8, (3S)-7-methoxy-3,7-dimethyloctanal, (S)-7-METHOXY-3,7-DIMETHYLOCTANAL, QSPL 182, SCHEMBL20819487, XH1555 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-7-methoxy-3,7-dimethyloctanal |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IDWULKZGRNHZNR-JTQLQIEISA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -1.742 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.561 |
| Compound Name | (3S)-7-methoxy-3,7-dimethyloctanal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 186.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.906429 |
| Inchi | InChI=1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3/t10-/m0/s1 |
| Smiles | C[C@@H](CCCC(C)(C)OC)CC=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients