Dehydrotremetone
PubChem CID: 324281
Connections displayed (default: 10).
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| Compound Synonyms | DEHYDROTREMETONE, 3015-20-1, 1-(2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone, MEGxp0_001563, DTXSID80314839, C08741, NSC289124, NSC 289124, 1-(2-isopropenylbenzofuran-5-yl)ethanone, AC1L8A7V, CHEBI:4371, DTXCID70265962, NSC-289124, DB-161136, 1-(2-(Prop-1-en-2-yl)benzofuran-5-yl)ethan-1-one, Q27106357 |
|---|---|
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone |
| Prediction Hob | 1.0 |
| Class | Benzofurans |
| Xlogp | 3.4 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C13H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMYZBECNVZSNRN-UHFFFAOYSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -3.944 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.019 |
| Compound Name | Dehydrotremetone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.5606693999999988 |
| Inchi | InChI=1S/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3 |
| Smiles | CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzofurans |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Urticaefolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients