Benzyl heptanoate
PubChem CID: 79554
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| Compound Synonyms | Benzyl heptanoate, 5454-21-7, Heptanoic acid, phenylmethyl ester, heptanoic acid benzyl ester, Benzyl n-heptanoate, EINECS 226-705-5, Benzyl heptanoate #, AI3-30742, SCHEMBL2457043, DTXSID20202963, NSC23059, NSC 23059, NSC-23059, NS00033119, Q63399827 |
|---|---|
| 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)OCcccccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl heptanoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UEDDAJQIHUEZCJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | benzyl heptanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Benzyl heptanoate |
| Exact Mass | 220.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 220.31 |
| 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/C14H20O2/c1-2-3-4-8-11-14(15)16-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3 |
| Smiles | CCCCCCC(=O)OCC1=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 Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212