2-{[3-(4-Hydroxyphenyl)acryloyl]oxy}butanedioic acid
PubChem CID: 68721301
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| Compound Synonyms | p-coumaroyl malic acid, 2-{[3-(4-Hydroxyphenyl)acryloyl]oxy}butanedioic acid, 39015-75-3, O-(p-coumaroyl)malic acid, 2-(p-coumaroyl)malic acid, O-(4-coumaroyl)malic acid, 2-(4-coumaroyl)malic acid, SCHEMBL3634284, DTXSID70738909, CHEBI:134253, DTXSID801341829 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]butanedioic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C13H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVPHNABUSKBIMG-UHFFFAOYSA-N |
| Fcsp3 | 0.1538461538461538 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 2-{[3-(4-Hydroxyphenyl)acryloyl]oxy}butanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.058 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 280.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 280.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9485383999999992 |
| Inchi | InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19) |
| Smiles | C1=CC(=CC=C1C=CC(=O)OC(CC(=O)O)C(=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients