5,7-dimethoxy-8-[(1E)-3-methylbuta-1,3-dienyl]chromen-2-one
PubChem CID: 14503616
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| Compound Synonyms | CHEMBL3426663 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dimethoxy-8-[(1E)-3-methylbuta-1,3-dienyl]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C16H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUEBXQXWALAJLA-AATRIKPKSA-N |
| Fcsp3 | 0.1875 |
| Logs | -4.991 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.219 |
| Compound Name | 5,7-dimethoxy-8-[(1E)-3-methylbuta-1,3-dienyl]chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0202600000000004 |
| Inchi | InChI=1S/C16H16O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5-9H,1H2,2-4H3/b6-5+ |
| Smiles | CC(=C)/C=C/C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Alata (Plant) Rel Props:Source_db:cmaup_ingredients