Piperonyl acetone
PubChem CID: 6040503
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| Compound Synonyms | 3160-37-0, Piperonylidene acetone, Piperonalacetone, Piperonylideneacetone, 3,4-(METHYLENEDIOXY)BENZYLIDENEACETONE, Acetone, piperonylidene-, Piperonal acetone, 3,4-Methylenedioxybenzyl acetone, 3,4-(Methylenedioxy)benzalacetone, 3-Buten-2-one, 4-(1,3-benzodioxol-5-yl)-, Heliotropyl acetone, CCRIS 6270, NSC 217304, NSC 407384, 2-Butanone, 4-(3,4-(methylenedioxy)phenyl)-, HSDB 1300, (E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one, 4-(Benzo[d][1,3]dioxol-5-yl)but-3-en-2-one, 3-Buten-2-one, 4-(3,4-(methylenedioxy)phenyl)-, EINECS 221-608-4, T43BYJ64EG, AI3-20860, 4-(1,3-Benzodioxol-5-yl)-3-buten-2-one, 4-(3,4-(Methylenedioxy)phenyl)-2-butanone, 4-(3,4-(Methylenedioxy)phenyl)-3-buten-2-one, NSC-217304, 5-(3-Oxo-1-butenyl)-1,3-benzodioxole, PIPERONYL ACETONE [HSDB], 3,4-Methylenedioxybenzylidene acetone, (E)-4-(benzo[d][1,3]dioxol-5-yl)but-3-en-2-one, NSC-407384, 4-(3,4-methylenedioxyphenyl)-3-buten-2-one, (3E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one, 3-Buten-2-one, 4-[3,4-(methylenedioxy)phenyl]-, 22214-31-9, 4-[3,4-(Methylenedioxy)phenyl]-2-butanone, UNII-T43BYJ64EG, DTXSID7025926, WLN: T56 BO DO CHJ G2V1, 4-(3,4-Methylenedioxyphenyl)but-3-en-2-one, 2-Butanone,4-(methylenedioxy)phenyl]-, 3-Buten-2-one,3-benzodioxol-5-yl)-, (E)-4-[3,4-(methylenedioxy)phenyl]but-3-en-2-one, 3-Buten-2-one,4-(methylenedioxy)phenyl]-, MFCD00016907, 4-(1,3-dioxaindan-5-yl)but-3-en-2-one, (E)-4-(1,3-benzodioxol-5-yl)-3-buten-2-one, 4-(1,3-benzodioxol-5-yl)-3-butene-2-one, (3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-2-one, CHEMBL104084, DTXCID305926, PIPERONYL ACETONE [INCI], 3,4(Methylenedioxy)benzalacetone, 4(1,3Benzodioxol5yl)3buten2one, Tox21_202464, 3Buten2one, 4(1,3benzodioxol5yl), NSC217304, STK013640, AKOS005377221, 4(3,4(Methylenedioxy)phenyl)2butanone, 4(3,4(Methylenedioxy)phenyl)3buten2one, NCGC00249230-01, NCGC00260013-01, AS-65634, BP-10730, CAS-3160-37-0, 3,4-METHYLENEDIOXYBENZYLIDENEACETONE, 3Buten2one, 4(3,4(methylenedioxy)phenyl), CS-0272029, 1-(3,4-Methylenedioxyphenyl)but-2-en-3-one, EN300-1995951, 4-(1,3-BENZODIOXYL-5-YL)-3-BUTEN-2-ONE, Q27289640, 3-Buten-2-one, 4-(3,4-(methylenedioxy)phenyl)-(6CI,7CI,8CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | CC=O)/C=C/cccccc6)OCO5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 247.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Inchi Key | XIYPXOFSURQTTJ-NSCUHMNNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3,4-methylene dioxybenzyle acetone, 3,4-methylenedioxybenzyl acetone |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(C)=O, c1cOCO1 |
| Compound Name | Piperonyl acetone |
| Exact Mass | 190.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 190.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3/b3-2+ |
| Smiles | CC(=O)/C=C/C1=CC2=C(C=C1)OCO2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895207