5-Propanoyl-1,3-benzodioxole
PubChem CID: 95682
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| Compound Synonyms | 28281-49-4, 1-(benzo[d][1,3]dioxol-5-yl)propan-1-one, 1-(1,3-Benzodioxol-5-yl)-1-propanone, 3',4'-(Methylenedioxy)propiophenone, 1-(1,3-Benzodioxol-5-yl)propan-1-one, 1-Propanone, 1-(1,3-benzodioxol-5-yl)-, 3,4-Methylenedioxypropiophenone, 3',4'-Methylenedioxypropiophenone, NSC 29484, 5-Propanoyl-1,3-benzodioxole, 3,4-Methylenedioxy Propiophenone, 1-(2H-1,3-BENZODIOXOL-5-YL)PROPAN-1-ONE, EINECS 248-937-6, 3,4-Methylenedioxyphenyl ethyl ketone, 79S7K6SNO8, Propiophenone, 3',4'-(methylenedioxy)-, AI3-31258, NSC-29484, DTXSID00182532, EC 248-937-6, MFCD00016652, 5-propionyl-1,3-benzodioxole, 1-(BENZ(D)(1,3)DIOXOL-5-YL)PROPAN-1-ONE, 1-(BENZO(D)(1,3)DIOXOL-5-YL)PROPAN-1-ONE, 3,4-(METHYLENEDIOXY)PROPIOPHENONE, NSC29484, 3,4-(Methylenedioxyphenyl)-1-propanone, UNII-79S7K6SNO8, 5-propanoylbenzo[1,3]dioxol, CHEMBL453952, SCHEMBL1092123, DTXCID40105023, CHEBI:167427, BCP13662, AKOS009159521, AC-9516, CS-W017337, FM25828, (3,4-methylenedioxyphenyl)-1-propanone, AS-64770, SY106387, 1-(1,3-benzodioxol-5-yl)-propan-1-one, DB-047368, NS00005563, Propiophenone, 3',4'-(methylenedioxy)-(8CI), 3',4'-(Methylenedioxy)propiophenone, AldrichCPR, Q4634056, 1-(1,3-Benzodioxol-5-yl)-1-propanone, 3',4'-(Methylenedioxy)propiophenone, 5-Propanoyl-1,3-benzodioxole |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(1,3-benzodioxol-5-yl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C10H10O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RVBJGSPBFIUTTR-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.095 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.233 |
| Compound Name | 5-Propanoyl-1,3-benzodioxole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 178.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.250497861538461 |
| Inchi | InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3 |
| Smiles | CCC(=O)C1=CC2=C(C=C1)OCO2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
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