3-(1,1-Dimethylallyl)herniarin
PubChem CID: 182622
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| Compound Synonyms | 3-(1,1-Dimethylallyl)herniarin, 20958-63-8, 7-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one, 7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one, 3-(1,1-Dimethyl allyl) herniarin, DTXSID70175138, CHEBI:174264, 3-(1,1-Dimethylallyl)-7-methoxycoumarin, 7-Methoxy-3-(2-methylbut-3-en-2-yl)-1-benzopyran-2-one, 3-(1,1-Dimethyl-2-propenyl)-7-methoxy-2H-1-benzopyran-2-one |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Xlogp | 3.8 |
| Superclass | Phenylpropanoids and polyketides |
| Molecular Formula | C15H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BTXKAWICQLJRID-UHFFFAOYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -5.421 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.647 |
| Synonyms | 3-(1,1-Dimethyl allyl) herniarin, 3-(1,1-Dimethyl-2-propenyl)-7-methoxy-2H-1-benzopyran-2-one, 3-(1,1-Dimethylallyl)-7-methoxycoumarin |
| Compound Name | 3-(1,1-Dimethylallyl)herniarin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.256109111111111 |
| Inchi | InChI=1S/C15H16O3/c1-5-15(2,3)12-8-10-6-7-11(17-4)9-13(10)18-14(12)16/h5-9H,1H2,2-4H3 |
| Smiles | CC(C)(C=C)C1=CC2=C(C=C(C=C2)OC)OC1=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Coumarins and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients