3-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID: 162953175
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HNRKPBAGNHFUNQ-JTQLQIEISA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.567 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.458 |
| Compound Name | 3-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2323964 |
| Inchi | InChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)12-8-13(16)11(4)14(17)15(12)18/h6,8,10,17H,5,7H2,1-4H3/t10-/m0/s1 |
| Smiles | CC1=C(C(=O)C(=CC1=O)[C@@H](C)CCC=C(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients