methyl (E)-3-(1,3-benzodioxol-5-yl)-2-propenoate
PubChem CID: 736823
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 40918-96-5, methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoate, Methyl 3-(benzo[d][1,3]dioxol-5-yl)acrylate, Methyl (E)-3-(benzo[d][1,3]dioxol-5-yl)acrylate, methyl (E)-3-(1,3-benzodioxol-5-yl)-2-propenoate, methyl 3-(1,3-benzodioxol-5-yl)-2-propenoate, methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate, MLS000720471, CHEMBL17322, SCHEMBL2486592, WPNYKVVEDMUXTO-HWKANZROSA-N, HMS1367C19, HMS2684A21, STL261032, AKOS003306297, (e)-methyl 3,4-methylenedioxycinnamate, SMR000335979, Methyl3-(benzo[d][1,3]dioxol-5-yl)acrylate, Methyl(2E)-3-(1,3-benzodioxol-5-yl)acrylate, W12831, W18737, 9R-0663, methyl (2E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, P00352, Q16236, P08659, P43220 |
| Iupac Name | methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Target Id | NPT48, NPT94 |
| Xlogp | 2.4 |
| Molecular Formula | C11H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPNYKVVEDMUXTO-HWKANZROSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.529 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.995 |
| Compound Name | methyl (E)-3-(1,3-benzodioxol-5-yl)-2-propenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 206.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0560213999999997 |
| Inchi | InChI=1S/C11H10O4/c1-13-11(12)5-3-8-2-4-9-10(6-8)15-7-14-9/h2-6H,7H2,1H3/b5-3+ |
| Smiles | COC(=O)/C=C/C1=CC2=C(C=C1)OCO2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Adiantum-Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Distemonanthus Benthamianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all