Anisole, p-pentyl-
PubChem CID: 578566
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| Compound Synonyms | Anisole, p-pentyl-, 1-Methoxy-4-n-pentylbenzene, 20056-58-0, 1-Methoxy-4-pentylbenzene, Benzene, 1-methoxy-4-pentyl-, p-Pentylanisole, 4-Pentylanisole, (p-anisyl) butane, 1-amyl-4-methoxy-benzene, 1-Methoxy-4-pentylbenzene #, SCHEMBL581719, SCHEMBL12015204, DTXSID60342094, GLWHNBIQKCPVTP-UHFFFAOYSA-N, AKOS006241265, DB-045071 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | CCCCCcccccc6))OC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxy-4-pentylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | GLWHNBIQKCPVTP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | p-pentyl anisole, p-pentylanisole |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | Anisole, p-pentyl- |
| Exact Mass | 178.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 178.27 |
| 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/C12H18O/c1-3-4-5-6-11-7-9-12(13-2)10-8-11/h7-10H,3-6H2,1-2H3 |
| Smiles | CCCCCC1=CC=C(C=C1)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Reference:ISBN:9770972795006