Benzyl nonanoate
PubChem CID: 80960
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| Compound Synonyms | Benzyl nonanoate, 6471-66-5, Benzyl nonan-1-oate, Nonanoic acid, phenylmethyl ester, 7MCG3KKQ5N, EINECS 229-316-9, FEMA NO. 4626, DTXSID20215058, NONANOIC ACID, BENZYL ESTER, BENZYLPELARGONATE, Benzyl n-nonanoate, UNII-7MCG3KKQ5N, Benzyl nonanoate #, SCHEMBL3836540, DTXCID20137549, NS00022623, Q27268572 |
|---|---|
| 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 | CCCCCCCCC=O)OCcccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl nonanoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H24O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | KVIQEJMWUXBBQJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | benzyl nonanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Benzyl nonanoate |
| Exact Mass | 248.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| 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/C16H24O2/c1-2-3-4-5-6-10-13-16(17)18-14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3 |
| Smiles | CCCCCCCCC(=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