2-[(E)-3-(3,4-Dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid
PubChem CID: 90471964
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| Compound Synonyms | 2-[(E)-3-(3,4-Dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid, (E)-2-(3-(3,4-dimethoxyphenyl)acryloyloxy)succinic acid |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C15H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZQDBBBREHNBJN-GQCTYLIASA-N |
| Fcsp3 | 0.2666666666666666 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 2-[(E)-3-(3,4-Dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.085 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 324.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 324.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.577310478260869 |
| Inchi | InChI=1S/C15H16O8/c1-21-10-5-3-9(7-11(10)22-2)4-6-14(18)23-12(15(19)20)8-13(16)17/h3-7,12H,8H2,1-2H3,(H,16,17)(H,19,20)/b6-4+ |
| Smiles | COC1=C(C=C(C=C1)/C=C/C(=O)OC(CC(=O)O)C(=O)O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients