Methyl furfuracrylate
| Molecular & Flavor Profile | |
|---|---|
| Common name: | Methyl furfuracrylate |
| IUPAC name: | methyl (E)-3-(furan-2-yl)prop-2-enoate |
| SMILES: | COC(=O)C=CC1=CC=CO1 |
| CAS: | 623-18-7 |
| Flavor Profile: | cherry, cinnamate, clove |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | carboxylic acid derivative, carboxylic acid ester, alkene, aromatic compound, heterocyclic compound |
Entities that contain Methyl furfuracrylate
- Origin of this compound is unknown
Physicochemical Properties
- Molecular weight: 152.149 g/mol
- HBD count: 0
- HBA count: 3
- Number of rotatable bonds: 3
- Complexity: 163.0
- Topological Polor Surface Area: 39.4 A^2
- Monoisotopic Mass: 152.047 g/mol
- Exact Mass: 152.047 g/mol
- XlogP: 1.5
- Charge: 0 C(coulomb)
- Heavy Atom Count: 11
- Atom Stereocenter Count: 0
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Bond Stereocenter Count: 1
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently Bonded Unit Count: 1
- InChI: InChI=1S/C8H8O3/c1-10-8(9)5-4-7-3-2-6-11-7/h2-6H,1H3/b5-4+
- Volume 3D: 121.8
Nomenclature
- Common name: Methyl furfuracrylate
- IUPAC name: methyl (E)-3-(furan-2-yl)prop-2-enoate
- CAS numbers: 623-18-7
- SMILES: COC(=O)C=CC1=CC=CO1
- InChI: InChI=1S/C8H8O3/c1-10-8(9)5-4-7-3-2-6-11-7/h2-6H,1H3/b5-4+
Description
- Flavor profile: cherry, cinnamate, clove
- FooDB flavor profile: cherry, cinnamate, clove
- Functional groups: carboxylic acid derivative, carboxylic acid ester, alkene, aromatic compound, heterocyclic compound
- Bitter compound: No
Natural Occurence
- Occurrence summary: No curated occurrence record
- Source entity count: 0
Composition
- Molecular formula: C8H8O3
- Molecular composition: C: 0.632, H: 0.053, O: 0.315
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -1.965
- ADMET Solubility Level: 4.0
- ADMET BBB: -0.289
- ADMET BBB Level: 2.0
- ADMET EXT Hepatotoxic: -6.891710000000001
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 10.6699
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.016784900000000002
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -6.930839999999999
- ADMET EXT PPB prediction: False
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 9.95513
- ADMET EXT PPB applicability mdpvalue: 0.914683
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 1.548
- ADMET PSA 2D: 38.785
2D/3D Properties
- Number of atoms: 11
- Molecular formula: C8H8O3
- Molecular composition: C: 0.632, H: 0.053, O: 0.315
- Molecular mass: 152.047 g/mol
- Energy: 26.26 Kcal/M
- AlogP: 1.548
- LogD: 1.548
- Molecular Solubilty: -2.065
- Number of aromatic bonds: 5
- Number of aromatic rings: 1
- Number of H acceptor: 2
- Number of H acceptor lipinski: 3
- Number of H donor: 0
- Number of H donor lipinski: 0
- Number of H bonds: 0
- Number of rings: 1
- Surface area(SA): 168.99 A^2
- Molecular SASA(Solvent accessible SA): 330.668 A^2
- Radius of gyration: 2.12589 A
- Molecular 3D SASA: 306.597 A^2
Details of "Molecular & Flavor Profile" and physicochemical properties were obtained from PubChem Substance & Compound Databases, FooDB, Flavornet, SuperSweet, and BitterDB. 2D/3D and ADMET properties were obtained with Discovery Studio.