Phenethyl decanoate
PubChem CID: 112733
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| Compound Synonyms | Phenethyl decanoate, 2-Phenylethyl decanoate, 61810-55-7, Decanoic acid, 2-phenylethyl ester, UNII-B4IWO45796, B4IWO45796, PHENETHYL CAPRATE, EINECS 263-237-0, FEMA NO. 4314, DTXSID80210807, .BETA.-PHENYLETHYL CAPRATE, PHENETHYL DECANOATE [FHFI], Phenylethyl N-decanoate, BETA-PHENYLETHYL CAPRATE, SCHEMBL3506704, DTXCID70133298, CHEBI:171731, AKOS028110755, WS-03237, NS00022518, Q27274355, 263-237-0 |
|---|---|
| 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 | Wax monoesters |
| Deep Smiles | CCCCCCCCCC=O)OCCcccccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used as a food additive . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 232.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylethyl decanoate |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H28O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | DDMQLUJPAGWJOB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | 2-Phenylethyl decanoate, Decanoic acid, 2-phenylethyl ester, Phenylethyl n-decanoate, Phenethyl decanoic acid, Phenylethyl N-decanoate, 2-Phenylethyl decanoic acid, phenylethyl n-decanoate, phenylethyl-n-decanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Phenethyl decanoate |
| Kingdom | Organic compounds |
| Exact Mass | 276.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 276.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H28O2/c1-2-3-4-5-6-7-11-14-18(19)20-16-15-17-12-9-8-10-13-17/h8-10,12-13H,2-7,11,14-16H2,1H3 |
| Smiles | CCCCCCCCCC(=O)OCCC1=CC=CC=C1 |
| 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 Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1016 - 2. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1617