Hexyl Salicylate
PubChem CID: 22629
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| Compound Synonyms | Hexyl salicylate, Hexyl 2-hydroxybenzoate, 6259-76-3, N-HEXYL SALICYLATE, 1-Hexyl salicylate, Benzoic acid, 2-hydroxy-, hexyl ester, Salicylic acid, hexyl ester, EINECS 228-408-6, Hexyl salicylic acid, 8F78EY72YL, DTXSID4038924, AI3-07842, Salicylic acid-hexyl ester, CHEBI:88836, EC 228-408-6, DTXCID601473521, SALICYL ACID, N-HEXYL ESTER, Benzoic acid, hydroxy-, hexyl ester, n-Hexyl 2-hydroxybenzoate, hexylsalicylat, UNII-8F78EY72YL, Salicylic acid, hexyl ester (6CI,7CI,8CI), 1-Hexyl salicylate, Hexyl 2-hydroxybenzoate, Hexyl salicylate, n-Hexyl salicylate, MFCD00036487, Hexyl salicylate, >98%, Salicylic acid, hexyl ester (6CI,7CI,8CI), Hexyl 2-hydroxybenzoic acid, BIDD:ER0589, SCHEMBL113059, CHEMBL495972, HEXYL SALICYLATE [INCI], Tox21_301381, Hexyl salicylate, >=99.0% (GC), AKOS015902848, CS-W014237, NCGC00255567-01, BS-17349, CAS-6259-76-3, NS00006672, F20692, Hexyl salicylate, analytical reference material, Q27160824, F0001-1680, 228-408-6 |
|---|---|
| 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 | CCCCCCOC=O)cccccc6O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q8NHB7 |
| Iupac Name | hexyl 2-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.7 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUKPKQFHJQGTGU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.994 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.629 |
| Synonyms | Hexyl salicylate, Hexyl 2-hydroxybenzoate, Hexyl 2-hydroxybenzoic acid, 2-HYDROXYBENZOate hexyl ester, hexyl salicylate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Hexyl Salicylate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 222.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.6309608 |
| Inchi | InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3 |
| Smiles | CCCCCCOC(=O)C1=CC=CC=C1O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | o-Hydroxybenzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698620 - 2. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201 - 3. Outgoing r'ship
FOUND_INto/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226 - 4. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all