7-Methoxy-8-(3-methylbuta-1,3-dien-1-yl)-2H-chromen-2-one
PubChem CID: 13917396
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| Compound Synonyms | CHEMBL4163262, 7-Methoxy-8-(3-methylbuta-1,3-dien-1-yl)-2H-chromen-2-one, (E)-7-Methoxy-8-(3-methylbuta-1,3-dien-1-yl)-2H-chromen-2-one, 112667-50-2, 325687-08-9 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-8-[(1E)-3-methylbuta-1,3-dienyl]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJCYDTKNZVGNGP-QPJJXVBHSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -4.865 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.227 |
| Compound Name | 7-Methoxy-8-(3-methylbuta-1,3-dien-1-yl)-2H-chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9601099111111107 |
| Inchi | InChI=1S/C15H14O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-9H,1H2,2-3H3/b7-4+ |
| Smiles | CC(=C)/C=C/C1=C(C=CC2=C1OC(=O)C=C2)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients