1-[3-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl]ethanone
PubChem CID: 162864965
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[3-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C14H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LKMLLBCTPPDIRT-ZDUSSCGKSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.304 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.713 |
| Compound Name | 1-[3-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 236.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.754604670588235 |
| Inchi | InChI=1S/C14H20O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-6,8-9,13,16H,7H2,1-4H3/t13-/m0/s1 |
| Smiles | CC(C)C[C@@H](C1=C(C=CC(=C1)C(=O)C)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients