N-[(2E,6E,11Z)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trienyl]formamide
PubChem CID: 11566180
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| Topological Polar Surface Area | 46.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(2E,6E,11Z)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trienyl]formamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C21H35NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HWWWXUSKGJVFKD-MILJQCCCSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -4.072 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.184 |
| Compound Name | N-[(2E,6E,11Z)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trienyl]formamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 333.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 333.267 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 333.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.0217992 |
| Inchi | InChI=1S/C21H35NO2/c1-17(2)14-21(24)15-20(5)11-7-9-18(3)8-6-10-19(4)12-13-22-16-23/h8,12,15-17H,6-7,9-11,13-14H2,1-5H3,(H,22,23)/b18-8+,19-12+,20-15- |
| Smiles | CC(C)CC(=O)/C=C(/C)\CCC/C(=C/CC/C(=C/CNC=O)/C)/C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients