Heptyl salicylate
PubChem CID: 80420
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| Compound Synonyms | Heptyl salicylate, 6259-77-4, heptyl 2-hydroxybenzoate, n-Heptyl salicylate, EINECS 228-409-1, SCHEMBL2287223, DTXSID50211629, NS00035088 |
|---|---|
| Ghose Rule | True |
| 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 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCCCCOC=O)cccccc6O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptyl 2-hydroxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UGHVXXDQKXLCID-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | heptyl salicylate, n-heptyl salicylate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Heptyl salicylate |
| Exact Mass | 236.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 236.31 |
| 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/C14H20O3/c1-2-3-4-5-8-11-17-14(16)12-9-6-7-10-13(12)15/h6-7,9-10,15H,2-5,8,11H2,1H3 |
| Smiles | CCCCCCCOC(=O)C1=CC=CC=C1O |
| 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 Curcuma Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1680 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1053