Ethanone, 1-[2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl]-
PubChem CID: 317196
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| Compound Synonyms | 1-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone, Ethanone, 1-[2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl]-, (.+/-.)-Tremeton, (.+/-.)-Tremetone, MEGxp0_001566, SCHEMBL4743840, CHEMBL1985317, ACon1_002193, DTXSID60871910, UVYUUQGGBNKRFU-UHFFFAOYSA-N, NSC247531, NCGC00179737-01, NCI60_001975, BRD-A14659197-001-01-5, Ketone,3-dihydro-2-isopropenyl-5-benzofuranyl methyl, 1-(2-(Prop-1-en-2-yl)-2,3-dihydrobenzofuran-5-yl)ethan-1-one, Ethanone,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl]-, (R)-, 1-[2-(Prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one, InChI=1/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H |
|---|---|
| Topological Polar Surface Area | 26.3 |
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | 2.9 |
| Superclass | Benzenoids |
| Subclass | Acetophenones |
| Molecular Formula | C13H14O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UVYUUQGGBNKRFU-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.222 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.672 |
| Compound Name | Ethanone, 1-[2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl]- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 202.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 202.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.0912685999999994 |
| Inchi | InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3 |
| Smiles | CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Acetophenones |
- 1. Outgoing r'ship
FOUND_INto/from Agaricus Campestris (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Urticaefolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Selaginella Involvens (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all