Benzyl caprate
PubChem CID: 562246
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| Compound Synonyms | Benzyl decanoate, benzyl caprate, 42175-41-7, Decanoic acid, phenylmethyl ester, KN1422OA5J, EINECS 255-696-0, DTXSID20194995, benzyldecanoate, Benzyl decanoate #, starbld0032588, UNII-KN1422OA5J, AO-548/40001934, SCHEMBL6834887, DTXCID60117486, AKOS040750779, NS00022176, Q27894843, 255-696-0 |
|---|---|
| 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)OCcccccc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 219.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl decanoate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H26O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ZSAYVPCIKVBDRI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | benzyl caprate, benzyl decanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Benzyl caprate |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| 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/C17H26O2/c1-2-3-4-5-6-7-11-14-17(18)19-15-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3 |
| Smiles | CCCCCCCCCC(=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 Banksiae (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212