(6S,10S)-6,10,14-trimethylpentadecan-2-one
PubChem CID: 1810797
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| Compound Synonyms | (6S,10S)-6,10,14-trimethylpentadecan-2-one, SCHEMBL14249112, WHWDWIHXSPCOKZ-IRXDYDNUSA-N |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6S,10S)-6,10,14-trimethylpentadecan-2-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Is Pains | False |
| Molecular Formula | C18H36O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHWDWIHXSPCOKZ-IRXDYDNUSA-N |
| Fcsp3 | 0.9444444444444444 |
| Rotatable Bond Count | 12.0 |
| Compound Name | (6S,10S)-6,10,14-trimethylpentadecan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.277 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 268.277 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 268.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.091106999999999 |
| Inchi | InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3/t16-,17-/m0/s1 |
| Smiles | C[C@H](CCC[C@H](C)CCCC(=O)C)CCCC(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Murraya Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients