2-Hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)chromen-4-one
PubChem CID: 54683686
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| Compound Synonyms | NCI60_019077, NS00005921, 2-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)chromen-4-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C24H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJJDBBUWWOAOLD-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.546 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.689 |
| Compound Name | 2-Hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 366.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.934480274074074 |
| Inchi | InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3 |
| Smiles | CC(=CCCC(=CCCC(=CCC1=C(C2=CC=CC=C2OC1=O)O)C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients