Octadecyl 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 54330376
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| Compound Synonyms | Octadecyl 3-(4-hydroxyphenyl)prop-2-enoate, DTXSID10710623, Octadecyl p-coumaric acid, DTXCID40661371, XCA94388, Octadecyl 3-(4-hydroxyphenyl)prop-2-enoic acid |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCCOC=O)C=Ccccccc6))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octadecyl 3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 10.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | SXXOKKBSVARFFB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 20.0 |
| Synonyms | octadecyl p-coumarate |
| Esol Class | Poorly soluble |
| Functional Groups | cC=CC(=O)OC, cO |
| Compound Name | Octadecyl 3-(4-hydroxyphenyl)prop-2-enoate |
| Exact Mass | 416.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 416.6 |
| 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/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27(29)23-20-25-18-21-26(28)22-19-25/h18-23,28H,2-17,24H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC=C(C=C1)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
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