Phenyl 5-methoxypentanoate
PubChem CID: 542162
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| Compound Synonyms | Phenyl 5-methoxypentanoate, Pentanoic acid, 5-methoxy-, phenyl ester, DTXSID90337357, 69687-94-1, Phenyl 5-methoxypentanoate #, DTXCID80288445 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COCCCCC=O)Occcccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Phenol esters |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | phenyl 5-methoxypentanoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | WOQCDQYSIFZYHL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | pentanoic acid 5-methoxy,phenyl ester |
| Esol Class | Soluble |
| Functional Groups | COC, cOC(C)=O |
| Compound Name | Phenyl 5-methoxypentanoate |
| Exact Mass | 208.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 208.25 |
| 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/C12H16O3/c1-14-10-6-5-9-12(13)15-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3 |
| Smiles | COCCCCC(=O)OC1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Allium Wallichii (Plant) Rel Props:Reference:https://doi.org/10.1016/s0167-4501(06)80207-4