Hexyl Laurate
PubChem CID: 94454
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| Compound Synonyms | Hexyl laurate, Hexyl dodecanoate, 34316-64-8, Dodecanoic acid, hexyl ester, Hexyl dodecanoat, Laurinsaeurehexylester, Cetiol A, UNII-4CG9F9W01Q, 4CG9F9W01Q, EINECS 251-932-1, DTXSID6067830, EC 251-932-1, WE(6:0/12:0), MFCD09838508, hexyllaurate, hexyl dodecanoic acid, dodecanoic acid hexyl ester, SCHEMBL15252, HEXYL LAURATE [INCI], DTXCID6038821, CHEBI:88837, LMFA07010466, AKOS028111090, AS-56437, SY317578, CS-0187439, NS00010334, A11026, Q27160826, 251-932-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCC=O)OCCCCCC |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexyl dodecanoate |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H36O2 |
| Inchi Key | CMBYOWLFQAFZCP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | Hexyl dodecanoic acid, Hexyl laurate, hexyl dodecanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Hexyl Laurate |
| Kingdom | Organic compounds |
| Exact Mass | 284.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 284.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H36O2/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2/h3-17H2,1-2H3 |
| Smiles | CCCCCCCCCCCC(=O)OCCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637