(6S,7E,9E)-2,6,10-trimethyldodeca-2,7,9,11-tetraen-6-ol
PubChem CID: 162917792
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S,7E,9E)-2,6,10-trimethyldodeca-2,7,9,11-tetraen-6-ol |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 1.0 |
| Inchi Key | VJBVZYOKPWWGLN-RZWNWLPBSA-N |
| Fcsp3 | 0.4666666666666667 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (6S,7E,9E)-2,6,10-trimethyldodeca-2,7,9,11-tetraen-6-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7334071999999994 |
| Inchi | InChI=1S/C15H24O/c1-6-14(4)10-8-12-15(5,16)11-7-9-13(2)3/h6,8-10,12,16H,1,7,11H2,2-5H3/b12-8+,14-10+/t15-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)(/C=C/C=C(\C)/C=C)O)C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Sevangensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Blanda (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Sternbergianum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polanisia Dodecandra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prunus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients