Benzenepropanoic acid, 3-phenylpropyl ester
PubChem CID: 108879
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 60045-27-4, 3-Phenylpropyl 3-phenylpropanoate, Benzenepropanoic acid, 3-phenylpropyl ester, 3-Phenylpropyl 3-phenylpropionate, 3-Phenylpropyl hydrocinammate, EINECS 262-036-5, 3-Phenylpropionic acid, 3-phenylpropyl ester, 3-Phenylpropyl Hydrocinnamate, SCHEMBL2540241, 3-Phenylpropyl3-phenylpropanoate, DTXSID5069382, 3-phenylpropyl-3-phenylpropionate, 3-Phenylpropyl 3-phenylpropanoate #, 3-PHENYLPROPYL, 3-PHENYL PROPANOATE, DB-315586, NS00022476, 262-036-5 |
|---|---|
| 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 | CC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Deep Smiles | O=CCCcccccc6))))))))OCCCcccccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCCCC1CCCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-phenylpropyl 3-phenylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H20O2 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)OCCCc1ccccc1 |
| Inchi Key | KLDUFQGXXVNTDL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 3-phenylpropyl-3-phenylpropanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Benzenepropanoic acid, 3-phenylpropyl ester |
| Exact Mass | 268.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 268.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H20O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2 |
| Smiles | C1=CC=C(C=C1)CCCOC(=O)CCC2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Liquidambar Styraciflua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698328