12-Octadecenoic acid, 9-oxo-, (12Z)-
PubChem CID: 14289305
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| Compound Synonyms | 12-Octadecenoic acid, 9-oxo-, (12Z)-, 112543-32-5, YVX11W8196, 9-Oxo-12c-Octadecensaeure, 9-Oxo-12-octadecenoic acid, (12Z)-, 9-Oxo-12c-Octadecenoic acid, 9-oxo-12Z-Octadecenoic acid, UNII-YVX11W8196, 9-Keto-Z-12-Octadecensaeure, 9-Keto-Z-12-Octadecenoic acid, 9-oxo-cis-12-octadecenoic acid, LMFA02000291 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Other Octadecanoids, Oxo fatty acids |
| Deep Smiles | CCCCC/C=CCCC=O)CCCCCCCC=O)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-9-oxooctadec-12-enoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O3 |
| Inchi Key | BKJBXNYJVJPQLE-VURMDHGXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | 9-oxo-cis-12-octadecanoic acid, 9-oxo-cis-12-octadecenoic acid |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, CC(=O)O, CC(C)=O |
| Compound Name | 12-Octadecenoic acid, 9-oxo-, (12Z)- |
| Exact Mass | 296.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6- |
| Smiles | CCCCC/C=C\CCC(=O)CCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates, Octadecanoids |
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FOUND_INto/from Cryptolepis Dubia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114