Ethylsuberenol
PubChem CID: 15081626
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| Compound Synonyms | Ethylsuberenol, CHEBI:174751, 6-[(E)-3-ethoxy-3-methylbut-1-enyl]-7-methoxychromen-2-one |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Description | Constituent of Citrus sinensis (orange). Ethylsuberenol is found in sweet orange and citrus. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(E)-3-ethoxy-3-methylbut-1-enyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Xlogp | 3.1 |
| Superclass | Phenylpropanoids and polyketides |
| Molecular Formula | C17H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BAIKIOHEOXKBCN-CMDGGOBGSA-N |
| Fcsp3 | 0.3529411764705882 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Ethylsuberenol |
| Compound Name | Ethylsuberenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 288.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.5573075523809523 |
| Inchi | InChI=1S/C17H20O4/c1-5-20-17(2,3)9-8-13-10-12-6-7-16(18)21-15(12)11-14(13)19-4/h6-11H,5H2,1-4H3/b9-8+ |
| Smiles | CCOC(C)(C)/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)OC |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Coumarins and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all