(E)-3,4-Methylenedioxycinnamaldehyde
PubChem CID: 5374493
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| Compound Synonyms | 58095-77-5, (2E)-3-(1,3-dioxaindan-5-yl)prop-2-enal, (E)-3,4-Methylenedioxycinnamaldehyde, 3,4-Methylenedioxycinnamaldehyde, (2E)-3-(2H-1,3-BENZODIOXOL-5-YL)PROP-2-ENAL, 14756-00-4, DTXSID301291225, 3-(1,3-Benzodioxol-5-yl)acrylaldehyde, 2-Propenal, 3-(1,3-benzodioxol-5-yl)-, (E)-3-(1,3-benzodioxol-5-yl)prop-2-enal, 3,4-Methylendioxy-zimtaldehyd, SCHEMBL2757691, CHEMBL2299415, DTXCID801721823, STK029556, AKOS005380753, NCGC00170990-01, NS00053102, PK04_096311, (2E)-3-(1,3-benzodioxol-5-yl)prop-2-enal, G59239, EN300-1703969, (2E)-3-(1,3-Benzodioxol-5-yl)-2-propenal #, BRD-K84921179-001-01-4, Z1251353395, 864-677-1 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(1,3-benzodioxol-5-yl)prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C10H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZUFMSJUNLSDSZ-OWOJBTEDSA-N |
| Fcsp3 | 0.1 |
| Logs | -3.022 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.915 |
| Compound Name | (E)-3,4-Methylenedioxycinnamaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 176.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 176.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.735698661538461 |
| Inchi | InChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-6H,7H2/b2-1+ |
| Smiles | C1OC2=C(O1)C=C(C=C2)/C=C/C=O |
| 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