Triacetic acid
PubChem CID: 5459844
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| Compound Synonyms | Triacetic acid, 3,5-dioxohexanoic acid, Triacetate, 2140-49-0, Hexanoic acid, 3,5-dioxo-, 4-Acetyl-3-oxobutanoic Acid, 3,5-dioxo-hexanoic acid, CHEBI:16558, DTXSID20175668, SCHEMBL28887, DTXCID3098159, ILJSQTXMGCGYMG-UHFFFAOYSA-N, AKOS006379392, C01757, Q27101972 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxo fatty acids |
| Deep Smiles | CC=O)CC=O)CC=O)O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Keto acids and derivatives |
| Classyfire Subclass | Medium-chain keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dioxohexanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O4 |
| Inchi Key | ILJSQTXMGCGYMG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | triacetate |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC(C)=O |
| Compound Name | Triacetic acid |
| Exact Mass | 144.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 144.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10) |
| Smiles | CC(=O)CC(=O)CC(=O)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 Euphorbia Tirucalli (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20521531