Citrusal
PubChem CID: 5319433
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| Compound Synonyms | Citrusal, Morphine Sulfate (anhydrous), Morphine sulphate (anhydrous), 3-(7-methoxy-2-oxochromen-8-yl)-2,2-dimethylpropanal, 7-Methoxy-8-(2-formyl-2-methylpropyl)coumarin, 3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanal, 8-(2,2-Dimethyl-3-oxopropyl)-7-methoxy-2H-1-benzopyran-2-one, 9CI, CHEBI:174411, 7-Methoxy-8-(2'-formyl-2'-methylpropyl) coumarin |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(7-methoxy-2-oxochromen-8-yl)-2,2-dimethylpropanal |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VCYVDHAWDPDCKW-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.442 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.226 |
| Compound Name | Citrusal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0895654842105262 |
| Inchi | InChI=1S/C15H16O4/c1-15(2,9-16)8-11-12(18-3)6-4-10-5-7-13(17)19-14(10)11/h4-7,9H,8H2,1-3H3 |
| Smiles | CC(C)(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients