Isopropyl Cinnamate
PubChem CID: 5273464
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| Compound Synonyms | Isopropyl cinnamate, 7780-06-5, Isopropyl (E)-cinnamate, Iso-propyl cinnamate, CINNAMIC ACID, ISOPROPYL ESTER, Isopropyl 3-phenylpropenoate, trans-Cinnamic acid isopropyl ester, Isopropyl trans-cinnamate, 2-Propenoic acid, 3-phenyl-, 1-methylethyl ester, 1-Methylethyl 3-phenylpropenoate, Isopropyl cinnamate [FHFI], 60512-85-8, FEMA No. 2939, propan-2-yl (E)-3-phenylprop-2-enoate, UNII-6RWC10BDD7, (E)-1-Methylethyl 3-phenylacrylate, 6RWC10BDD7, Isopropyl (E)-3-phenyl-2-propenoate, EINECS 231-949-0, 1-Methylethyl 3-phenyl-2-propenoate, BRN 1908938, (2E)-3-Phenyl-2-propenoic acid 1-methylethyl ester, AI3-02026, 2-Propenoic acid, 3-phenyl-, 1-methylethyl ester, (2E)-, Isopropylester kyseliny skoricove, Isopropyl 3-phenyl-2-propenoate, 2-09-00-00387 (Beilstein Handbook Reference), DTXSID3064809, propan-2-yl (2Z)-3-phenylprop-2-enoate, MFCD00048292, Isopropylester kyseliny skoricove [Czech], Isopropyl cinnamate, 98%, SCHEMBL133104, CHEMBL2252107, DTXCID4048010, CHEBI:191626, Isopropyl cinnamate, >=96%, FG, isopropyl (E)-3-phenylprop-2-enoate, AKOS015839127, 3-Phenyl-acrylic acid, isopropyl ester, NS00012724, D89457, Q27265400, 231-949-0 |
|---|---|
| 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))))))))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | propan-2-yl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGACABDFLVLVCT-CMDGGOBGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -3.45 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.557 |
| Synonyms | isopropyl cinnamate |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)OC |
| Compound Name | Isopropyl Cinnamate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| 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 | -3.2272432571428573 |
| Inchi | InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+ |
| Smiles | CC(C)OC(=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) |
- 1. Outgoing r'ship
FOUND_INto/from Elaeagnus Angustifolia (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all