[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
PubChem CID: 92973629
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Is Pains | False |
| Molecular Formula | C22H42O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIGCTXHIECXYRJ-REYVGQHQSA-N |
| Fcsp3 | 0.8636363636363636 |
| Rotatable Bond Count | 15.0 |
| Compound Name | [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.318 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 338.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 338.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.467971199999999 |
| Inchi | InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m0/s1 |
| Smiles | C[C@H](CCC[C@H](C)CCC/C(=C/COC(=O)C)/C)CCCC(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients