3,12-Dihydroxyhexadecanoic acid
PubChem CID: 125639
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| Compound Synonyms | 3,12-Dihydroxyhexadecanoic acid, 66675-73-8, 3,12-dihydroxy palmitic acid, 3,12-dihydroxy-hexadecanoic acid, 3,12-Dihydroxypalmitic acid, 3,12-Dihydroxypalmitinsaure, SCHEMBL8658956, DTXSID50985252, CHEBI:179895, Hexadecanoic acid, 3,12-dihydroxy-, LMFA01050083 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)O)))O))))))))))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 231.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,12-dihydroxyhexadecanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H32O4 |
| Inchi Key | FEIUPFRYFFTGFY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | 3,12-dihydroxy-hexadecanoic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | 3,12-Dihydroxyhexadecanoic acid |
| Exact Mass | 288.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 288.42 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H32O4/c1-2-3-10-14(17)11-8-6-4-5-7-9-12-15(18)13-16(19)20/h14-15,17-18H,2-13H2,1H3,(H,19,20) |
| Smiles | CCCCC(CCCCCCCCC(CC(=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
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FOUND_INto/from Operculina Turpethum (Plant) Rel Props:Reference:ISBN:9788172361150