2-Methoxyphenyl hexanoate
PubChem CID: 220701
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| Compound Synonyms | 2-methoxyphenyl hexanoate, (2-methoxyphenyl) hexanoate, 613-00-3, guaiacol caproate, NSC3788, Guaiacyl n-caproate, SCHEMBL4090350, DTXSID50277740, QERSHYZMPGXOIY-UHFFFAOYSA-N, NSC-3788, NSC69126, NSC-69126, AKOS017060388, AN-652/42191039 |
|---|---|
| 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 | CCCCCC=O)Occcccc6OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Phenol esters |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-methoxyphenyl) hexanoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | QERSHYZMPGXOIY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | guaiacyl n-caproate |
| Esol Class | Soluble |
| Functional Groups | cOC, cOC(C)=O |
| Compound Name | 2-Methoxyphenyl hexanoate |
| Exact Mass | 222.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 222.28 |
| 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/C13H18O3/c1-3-4-5-10-13(14)16-12-9-7-6-8-11(12)15-2/h6-9H,3-5,10H2,1-2H3 |
| Smiles | CCCCCC(=O)OC1=CC=CC=C1OC |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1617