(3E,4S)-3-decylidene-4-hydroxy-5-methylideneoxolan-2-one
PubChem CID: 11470765
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3E,4S)-3-decylidene-4-hydroxy-5-methylideneoxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DGQLNLBCBMJWPH-YPDDLIOESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.367 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.477 |
| Compound Name | (3E,4S)-3-decylidene-4-hydroxy-5-methylideneoxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7493947999999997 |
| Inchi | InChI=1S/C15H24O3/c1-3-4-5-6-7-8-9-10-11-13-14(16)12(2)18-15(13)17/h11,14,16H,2-10H2,1H3/b13-11+/t14-/m1/s1 |
| Smiles | CCCCCCCCC/C=C/1\[C@@H](C(=C)OC1=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Mesatlantica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ceanothus Sanguineus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Marsilea Quadrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Reseda Luteola (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Senecio Dolichodoryius (Plant) Rel Props:Source_db:cmaup_ingredients