7-Hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
PubChem CID: 5363192
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| Compound Synonyms | 7-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one, 56881-08-4, 7-Hydroxy-3-(1,1-dimethylprop-2-enyl)coumarin, CHEMBL71850, DTXSID20418603, CHEBI:183588, MZBAWTYBJIIUQC-UHFFFAOYSA-N, BDBM50404370, DB-264108, 7-hydroxy-3-(1,1-dimethylprop-2-enyl) coumarin, 7-hydroxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one, 3-(1,1-Dimethyl-2-propenyl)-7-hydroxy-2H-chromen-2-one # |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| 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-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1224 |
| Xlogp | 3.5 |
| Molecular Formula | C14H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZBAWTYBJIIUQC-UHFFFAOYSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.524 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.346 |
| Compound Name | 7-Hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 230.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.051424717647059 |
| Inchi | InChI=1S/C14H14O3/c1-4-14(2,3)11-7-9-5-6-10(15)8-12(9)17-13(11)16/h4-8,15H,1H2,2-3H3 |
| Smiles | CC(C)(C=C)C1=CC2=C(C=C(C=C2)O)OC1=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients