(E,1S)-1-(3,5-dimethyl-1-benzofuran-6-yl)pent-3-en-1-ol
PubChem CID: 162961995
Connections displayed (default: 10).
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| Topological Polar Surface Area | 33.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E,1S)-1-(3,5-dimethyl-1-benzofuran-6-yl)pent-3-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C15H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HDTWJKXKJRROSS-NNTXTVRGSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.633 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.505 |
| Compound Name | (E,1S)-1-(3,5-dimethyl-1-benzofuran-6-yl)pent-3-en-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6918681058823526 |
| Inchi | InChI=1S/C15H18O2/c1-4-5-6-14(16)12-8-15-13(7-10(12)2)11(3)9-17-15/h4-5,7-9,14,16H,6H2,1-3H3/b5-4+/t14-/m0/s1 |
| Smiles | C/C=C/C[C@@H](C1=CC2=C(C=C1C)C(=CO2)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Lenis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Echinopsis Spachiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Launaea Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Macrotomia Ugamensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Piptanthus Mongolicus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Piptanthus Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Reichardia Gaditana (Plant) Rel Props:Source_db:cmaup_ingredients