(3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one
PubChem CID: 163071811
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 182.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C9H14O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PZFBSLPRWMFLJM-VUHVRTRXSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -1.426 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.674 |
| Compound Name | (3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 154.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0675957999999997 |
| Inchi | InChI=1S/C9H14O2/c1-4-9(3,11)7-5-6-8(2)10/h4-6,11H,1,7H2,2-3H3/b6-5+/t9-/m1/s1 |
| Smiles | CC(=O)/C=C/C[C@@](C)(C=C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients