Ethyl cinnamate
PubChem CID: 637758
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| Compound Synonyms | ETHYL CINNAMATE, 103-36-6, 4192-77-2, Ethylcinnamate, Ethyl 3-phenylacrylate, Cinnamic acid ethyl ester, (E)-ethyl cinnamate, Ethylcinnamoate, Cinnamic acid, ethyl ester, ethyl (E)-3-phenylprop-2-enoate, Ethyl trans-cinnamate, 2-Propenoic acid, 3-phenyl-, ethyl ester, Ethyl 3-phenyl-2-propenoate, Ethyl benzylideneacetate, Ethyl 3-phenylpropenoate, Ethyl beta-phenylacrylate, FEMA No. 2430, Ethyl cinnamate (natural), SemaSORB 9827, ethyl-(E)-cinnamate,ethyl-trans-cinnamate, NSC 6773, ethyl (2E)-3-phenylprop-2-enoate, EINECS 203-104-6, UNII-C023P3M5JJ, ethyl (2E)-3-phenylacrylate, Ethyl (E)-cinnamate, BRN 1238804, C023P3M5JJ, AI3-00667, Ethyl 3-Phenylpropenate, NSC-6773, 3-Phenylpropenoic acid ethyl, 3-Phenyl-2-propenoic acid, ethyl ester, CHEBI:4895, DTXCID802520, DTXSID9022520, 2-Propenoic acid, 3-phenyl-, ethyl ester, (E)-, trans-Ethyl cinnamate, 3-Phenyl-2-propenoic acid ethyl ester, MFCD00009189, Ethyl trans-Cinnamate-d5, ETHYL CINNAMATE (MART.), ETHYL CINNAMATE [MART.], Ethyl cinnamate, trans, 856765-68-9, Ethyl (2E)-3-phenyl-2-propenoate, trans-ethylcinnamate, (E)-ethylcinnamate, ethyl-(e)-cinnamate, Ethyl cinnamate, 99%, ethyl trans-cinnamic acid, Ethyl cinnamate (Standard), Ethyl trans-3-Phenylacrylate, WLN: 2OV1U1R, cis-Ethyl Cinnamate (contains up to 10% Ethyl dihydrocinnamate, 3-Phenyl-acrylicacidethylester, BIDD:ER0267, ETHYL CINNAMATE [FCC], SCHEMBL112445, 2-Propenoic acid, 3-phenyl-, ethyl ester, (2E)-, ETHYL CINNAMATE [FHFI], CHEMBL318196, trans-cinnamic acid ethyl ester, CINNAMIC ACID,ETHYL ESTER, HY-Y0121R, NSC6773, Cinnamic acid, ethyl ester (6CI,7CI,8CI), 3-Phenyl-2-propenoic acid ethyl ester, DTXSID601017688, 3-Phenyl-acrylic acid, ethyl ester, HY-Y0121, Ethyl cinnamate, analytical standard, Tox21_302638, AC8020, AKOS008947908, Ethyl cinnamate, >=98%, FCC, FG, CINNAMIC ACID ETHYL ESTER [MI], CS-W020629, Ethyl (2E)-3-phenyl-2-propenoate #, FE30861, HY-W236273, trans-3-Phenylacrylic Acid Ethyl Ester, (E)-3-Phenyl-acrylic acid ethyl ester, Ethyl cinnamate, natural, >=95%, FG, NCGC00256672-01, AS-75482, CAS-103-36-6, DB-370521, CS-0356392, NS00012381, EN300-49203, C06359, EN300-306003, Q204182, Z53834692, 203-104-6 |
|---|---|
| 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=C/cccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | ethyl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBEBGUQPQBELIU-CMDGGOBGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.149 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.203 |
| Synonyms | (e)-ethyl cinnamate, ethyl cinnamate, ethyl cinnamate*, ethyl trans-cinnamate, ethyl-cinnamate, ethylcinnamate, trans-ethyl cinnamate |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)OC |
| Compound Name | Ethyl cinnamate |
| 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 |
| 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 | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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