Hexadecyl p-coumarate
PubChem CID: 20815819
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| Compound Synonyms | hexadecyl p-coumarate, SCHEMBL6397875, CHEMBL5094830 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 9.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H40O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UYRIBRFIGLHCHE-DYTRJAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 18.0 |
| Synonyms | hexadecyl p-coumarate |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C/C(=O)OC, cO |
| Compound Name | Hexadecyl p-coumarate |
| Exact Mass | 388.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 388.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28-25(27)21-18-23-16-19-24(26)20-17-23/h16-21,26H,2-15,22H2,1H3/b21-18+ |
| Smiles | CCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
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