(Z)-Cinnamyl acetate
PubChem CID: 5315912
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| Compound Synonyms | (Z)-Cinnamyl acetate, cis-Cinnamyl acetate, Cinnamyl acetate, (Z)-, Cinnamyl acetate cis-form [MI], UNII-F2OM1ON84F, 77134-01-1, F2OM1ON84F, 2-Propen-1-ol, 3-phenyl-, 1-acetate, (2Z)-, acetic acid cis-cinnamyl ester, SCHEMBL12123424, FEMA 2293, (2Z)-3-phenylprop-2-en-1-yl acetate, Q27277546 |
|---|---|
| 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 | CC=O)OC/C=Ccccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Constituent of Cassia and basil oilsand is also present in guava fruit and peel, starfruit, melon and strawberry jam. Flavouring ingredient. Cinnamyl acetate is found in many foods, some of which are chinese cinnamon, fruits, sweet bay, and ceylon cinnamon. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Styrenes |
| 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 | [(Z)-3-phenylprop-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Superclass | Benzenoids |
| Subclass | Phenylpropenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJSDHUCWMSHDCR-YVMONPNESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.129 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.051 |
| Synonyms | (2E)-3-Phenyl-2-propenyl acetate, (e)-cinnamyl acetate, 3-Phenyl-2-propenyl acetate, Cinnamyl acetate, FEMA 2293, Trans-cinnamyl acetate, Cinnamyl acetic acid, (e)-Cinnamyl acetate, trans-Cinnamyl acetate, (2Z)-3-Phenylprop-2-en-1-yl acetic acid, (z )-cinnamyl acetate, (z)-cinnamyl acetate, (z)-cinnamyl-acetate |
| Substituent Name | Phenylpropene, Styrene, Acetate salt, Carboxylic acid ester, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, c/C=CC |
| Compound Name | (Z)-Cinnamyl acetate |
| 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 | -2.427571461538461 |
| Inchi | InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5- |
| Smiles | CC(=O)OC/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 |
| Taxonomy Direct Parent | Styrenes |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Nutans (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Tamala (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700407 - 5. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cynanchum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all