Heptanoic acid, 2-phenylethyl ester
PubChem CID: 79552
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Phenylethyl heptanoate, Phenylethyl heptanoate, phenethyl heptanoate, 5454-11-5, Phenylethyl heptylate, PHENYLETHYL-HEPTANOATE, Heptanoic acid, 2-phenylethyl ester, DTXSID9063904, EINECS 226-701-3, NSC 23063, NSC-23063, Heptanoic acid,2-phenylethyl ester, Phenylethyl n-heptanoate, 2-Phenylethyl heptanoate #, Phenethyl alcohol, heptanoate, 8WU2547VZA, SCHEMBL4353439, DTXCID8041741, NSC23063, NS00044484, 226-701-3 |
|---|---|
| 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 | CCCCCCC=O)OCCcccccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylethyl heptanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | YMPDQHXHLKFWNN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | phenyl ethyl heptanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Heptanoic acid, 2-phenylethyl ester |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| 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/C15H22O2/c1-2-3-4-8-11-15(16)17-13-12-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3 |
| Smiles | CCCCCCC(=O)OCCC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1275