Benzoic acid, 4-methoxy-, pentyl ester
PubChem CID: 243793
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| Compound Synonyms | Amyl anisate, Pentyl 4-methoxybenzoate, Anisic acid, pentyl ester, 6938-46-1, Benzoic acid, 4-methoxy-, pentyl ester, n-Amyl anisoate, Benzoic acid,4-methoxy-, pentyl ester, Pentyl 4-methoxybenzoate #, SCHEMBL1987834, DTXSID80989167, NSC53965, p-Methoxybenzoic acid, pentyl ester, NSC-53965, DS-010464 |
|---|---|
| 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 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCCOC=O)cccccc6))OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl 4-methoxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | DNJKWCMASVISFH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | n-amyl anisoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cOC |
| Compound Name | Benzoic acid, 4-methoxy-, pentyl ester |
| 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/c1-3-4-5-10-16-13(14)11-6-8-12(15-2)9-7-11/h6-9H,3-5,10H2,1-2H3 |
| Smiles | CCCCCOC(=O)C1=CC=C(C=C1)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1682