(2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol
PubChem CID: 163002811
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 273.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C20H40O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDJDYRMHRJLXAB-CMKODMSKSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.672 |
| Rotatable Bond Count | 14.0 |
| Logd | 5.129 |
| Compound Name | (2S,7S,11S)-7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 312.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.459035599999999 |
| Inchi | InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(22)15-21/h16-18,20-22H,5-15H2,1-4H3/t17-,18-,20+/m0/s1 |
| Smiles | C[C@H](CCC[C@H](C)CCCC(=C)[C@@H](CO)O)CCCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mimosa Tenuiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients