Allyl cyclohexanepropionate
PubChem CID: 17617
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| Compound Synonyms | 2705-87-5, Allyl 3-cyclohexylpropanoate, Allyl cyclohexanepropionate, Allyl cyclohexylpropionate, Cyclohexanepropanoic acid, 2-propenyl ester, Allyl 3-cyclohexylpropionate, 3-Allylcyclohexyl propionate, Allyl hexahydrophenylpropionate, Prop-2-en-1-yl 3-cyclohexylpropanoate, prop-2-enyl 3-cyclohexylpropanoate, Allyl beta-cyclohexylpropionate, FEMA No. 2026, 2-Propenyl cyclohexanepropanoate, CYCLOHEXANEPROPIONIC ACID, ALLYL ESTER, 2-Propenyl 3-cyclohexylpropanoate, Cyclohexanol, 3-allyl-, propionate, Ananolide, 2-Propen-1-yl cyclohexanepropionate, EINECS 220-292-5, BRN 2254663, DTXSID8044755, AI3-13233, H4W9H3L241, Cyclohexanepropanoic acid, 2-propen-1-yl ester, allyl cyclohexane propionate, allyl-3-cyclohexanepropionate, allyl-3-cyclohexyl propionate, DTXCID6024755, CHEBI:31188, EC 220-292-5, 4-09-00-00056 (Beilstein Handbook Reference), ALLYL .BETA.-CYCLOHEXYLPROPIONATE, ALLYL CYCLOHEXANEPROPIONATE [FCC], ALLYL CYCLOHEXANEPROPIONATE [FHFI], 3-Cyclohexylpropionic Acid Allyl Ester, UNII-H4W9H3L241, MFCD00059557, allyl cyclohexylpropanoate, SCHEMBL19629, Allyl 3-cyclohexane propanoate, Allyl 3-cyclohexylpropanoate #, CHEMBL3184129, FEMA 2026, Allyl cyclohexanepropionate, 98%, Tox21_301782, Cyclohexanepropionic Acid Allyl Ester, LMFA07010775, AKOS001584971, CS-W015700, NCGC00256109-01, AS-59331, DA-42968, CAS-2705-87-5, EU-0066821, NS00007252, Allyl cyclohexanepropionate, >=98%, FCC, FG, Allyl cyclohexanepropionate, analytical standard, D70161, Propanoic acid, 3-cyclohexyl, 2-propenyl ester, PROPANOIC ACID,3-CYCLOHEXYL,ALLYL ESTER, SR-01000389378, SR-01000389378-1, Q15726034, 220-292-5, InChI=1/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H |
|---|---|
| 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 | Wax monoesters |
| Deep Smiles | C=CCOC=O)CCCCCCCC6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | Pineapple flavourant |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enyl 3-cyclohexylpropanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | TWXUTZNBHUWMKJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2-Propenyl 3-cyclohexylpropanoate, 2-Propenyl 3-cyclohexylpropanoic acid, 2-Propenyl cyclohexanepropanoate, 3-Allylcyclohexyl propionate, Allyl 3-cyclohexylpropanoate, Allyl 3-cyclohexylpropionate, Allyl beta-cyclohexylpropionate, Allyl cyclohexanepropionate, Allyl cyclohexylpropanoate, Allyl cyclohexylpropionate, Allyl hexahydrophenylpropionate, Ananolide, FEMA 2026, Allyl 3-cyclohexylpropionic acid, allyl cyclohexylpropanoate |
| Esol Class | Soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | Allyl cyclohexanepropionate |
| Kingdom | Organic compounds |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2 |
| Smiles | C=CCOC(=O)CCC1CCCCC1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248