6-acetyl-2,2-dimethyl-8-(3-methylbut-2-enoyl)-3H-chromen-4-one
PubChem CID: 15558821
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-acetyl-2,2-dimethyl-8-(3-methylbut-2-enoyl)-3H-chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PIKRTEPAODHCST-UHFFFAOYSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -4.13 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.243 |
| Compound Name | 6-acetyl-2,2-dimethyl-8-(3-methylbut-2-enoyl)-3H-chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4763129818181815 |
| Inchi | InChI=1S/C18H20O4/c1-10(2)6-15(20)13-7-12(11(3)19)8-14-16(21)9-18(4,5)22-17(13)14/h6-8H,9H2,1-5H3 |
| Smiles | CC(=CC(=O)C1=CC(=CC2=C1OC(CC2=O)(C)C)C(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Boreale (Plant) Rel Props:Source_db:cmaup_ingredients