3-Methoxybenzyl acetate
PubChem CID: 586565
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| Compound Synonyms | 3-Methoxybenzyl acetate, acetic acid 3-methoxy-benzyl ester, 35480-26-3, 3-methoxy-benzyl acetate, M-METHOXYBENZYL ACETATE, SCHEMBL3147684, DTXSID60875998, Benzenemethanol, 3-methoxy-, acetate |
|---|---|
| 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 | COcccccc6)COC=O)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3-methoxyphenyl)methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | AVTYLLXTBWFTSS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3-methoxybenzyl acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, cOC |
| Compound Name | 3-Methoxybenzyl acetate |
| Exact Mass | 180.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 180.2 |
| 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/C10H12O3/c1-8(11)13-7-9-4-3-5-10(6-9)12-2/h3-6H,7H2,1-2H3 |
| Smiles | CC(=O)OCC1=CC(=CC=C1)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.963167