Hexadecyl ferulate
PubChem CID: 6440079
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| Compound Synonyms | Hexadecyl ferulate, 158306-36-6, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, hexadecyl ester, (2E)-, 64190-80-3, CHEMBL4060370, SCHEMBL21001086, hexadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, CHEBI:190388, DTXSID901195388, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, hexadecyl ester, Hexadecyl (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, hexadecyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate, NCGC00386025-01!hexadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)OC)))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 | 435.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 9.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H42O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ZISDTRGMDDVTKY-CZIZESTLSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | hexadecyl ester-3-(hydroxy-3-methoxyphenyl)-2-propenoic acid |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Hexadecyl ferulate |
| Exact Mass | 418.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 418.6 |
| 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/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(27)25(22-23)29-2/h17-20,22,27H,3-16,21H2,1-2H3/b20-18+ |
| Smiles | CCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729