(Z)-Ethyl cinnamate
PubChem CID: 5284656
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| Compound Synonyms | (Z)-Ethyl cinnamate, 4610-69-9, CIS-ETHYL CINNAMATE, ethyl (Z)-3-phenylprop-2-enoate, (Z)-Ethyl 3-phenylacrylate, cis-Ethyl Cinnamate (contains up to 10% Ethyl dihydrocinnamate), cis-Ethyl Cinnamate (contains up to 10per cent Ethyl dihydrocinnamate), trans-Ethyl cinnamate, Ethyl (E)-cinnamate, Ethyl cinnamate, trans, Ethyl cis-cinnamate, Ethyl (Z)-cinnamate, Ethyl (2E)-3-phenyl-2-propenoate, (Z)-Cinnamic Acid Ethyl Ester, (2Z)-3-Phenyl-2-propenoic Acid Ethyl Ester, Ethyl allocinnamate, ethyl cinnamate (cis), Ethyl cinnamate, (Z), Ethyl (Z)-cinnamic acid, (2Z)-3-Phenylprop-2-enoic Acid Ethyl Ester, 2-Propenoic acid, 3-phenyl-, ethyl ester, (2Z)-, SCHEMBL12001792, FEMA 2430, Ethyl (Z)-3-phenyl-2-propenoate, Cinnamic acid, ethyl ester, (Z)-, cis-3-phenyl-acrylic acid ethyl ester, 3-Phenyl-ethyl ester(E)-2-Propenoic acid, DB-254256, CS-0526896, 2-Propenoic acid, 3-phenyl-, ethyl ester, (Z)-, Q67866089 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | CCOC=O)/C=Ccccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Occurs in storaxand is also present in many fruits, e.g. cherry, American cranberry, pineapple, blackberry and passion fruit. Ethyl cinnamate is found in many foods, some of which are corn, tarragon, tamarind, and ceylon cinnamon. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl (Z)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Cinnamic acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBEBGUQPQBELIU-HJWRWDBZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.764 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Logd | 2.303 |
| Synonyms | (e)-ethyl cinnamate, 2-Propenoic acid, 3-phenyl-, ethyl ester, (E)-, 3-Phenyl-ethyl ester(e)-2-propenoic acid, Ethyl (2E)-3-phenyl-2-propenoate, Ethyl (2E)-3-phenylacrylate, Ethyl (e)-cinnamate, Ethyl cinnamate, trans, Ethyl trans-cinnamate, FEMA 2430, Trans-ethyl cinnamate, Ethyl cinnamic acid, (e)-Ethyl cinnamate, trans-Ethyl cinnamate, Ethyl (2Z)-3-phenylprop-2-enoic acid, (z)-ethyl cinnamate, ethyl cis-cinnamate |
| Esol Class | Soluble |
| Functional Groups | c/C=CC(=O)OC |
| Compound Name | (Z)-Ethyl cinnamate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 176.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 176.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.8937714615384618 |
| Inchi | InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8- |
| Smiles | CCOC(=O)/C=C\C1=CC=CC=C1 |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cinnamic acid esters |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070204 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Salsoloides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070603 - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Elaeagnus Angustifolia (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Styrax Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700371 - 13. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3381 - 15. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all