Methyl 3-hydroxyhexadecanoate
PubChem CID: 103553
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| Compound Synonyms | Methyl 3-hydroxyhexadecanoate, 51883-36-4, 3-HYDROXYHEXADECANOIC ACID METHYL ESTER, methyl 3-hydroxypalmitate, Hexadecanoic acid, 3-hydroxy-, methyl ester, 3-hydroxypalmitic acid methyl ester, 3-Hydroxy-palmitic acid methyl ester, CHEBI:29479, SCHEMBL1901941, Methyl 3-hydroxyhexadecanoate #, 3-Hydroxy C16:0 methyl ester, CHEMBL2269935, DTXSID20966210, YBTWUESFQWFDMR-UHFFFAOYSA-N, LMFA01050427, AKOS027321158, AS-87315, BP-29856, PD053836, HY-132237, METHYL D(-)-3-HYDROXYHEXADECANOATE, CS-0181597, E80517, Q27110093 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)OC))))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-hydroxyhexadecanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBTWUESFQWFDMR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9411764705882352 |
| Rotatable Bond Count | 15.0 |
| Synonyms | methyl 3-hydroxyhexadecanoate |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Methyl 3-hydroxyhexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 286.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.469027199999999 |
| Inchi | InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCC(CC(=O)OC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199805/06)13:3<148::aid-ffj711>3.0.co;2-y - 2. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Oplopanax Elatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all