7-[(1E)-3-methylbuta-1,3-dienoxy]chromen-2-one
PubChem CID: 14585499
Connections displayed (default: 10).
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(1E)-3-methylbuta-1,3-dienoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C14H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTQCTQOLONOESF-BQYQJAHWSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.74 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.066 |
| Compound Name | 7-[(1E)-3-methylbuta-1,3-dienoxy]chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 228.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.720925517647059 |
| Inchi | InChI=1S/C14H12O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-9H,1H2,2H3/b8-7+ |
| Smiles | CC(=C)/C=C/OC1=CC2=C(C=C1)C=CC(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients