Heptanoic acid, 2,2-dimethyl-6-oxo-
PubChem CID: 3083567
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| Compound Synonyms | Geronic acid, 2,2-Dimethyl-6-oxoheptanoic acid, 461-11-0, Heptanoic acid, 2,2-dimethyl-6-oxo-, DTXSID80196713, SCHEMBL20295009, DTXCID20119204, 6-keto-2,2-dimethyl-enanthic acid |
|---|---|
| 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 | Oxo fatty acids |
| Deep Smiles | CC=O)CCCCC=O)O))C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Keto acids and derivatives |
| Classyfire Subclass | Medium-chain keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 182.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethyl-6-oxoheptanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O3 |
| Inchi Key | KDCDRDLFMIISIA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | geronic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC(C)=O |
| Compound Name | Heptanoic acid, 2,2-dimethyl-6-oxo- |
| Exact Mass | 172.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 172.22 |
| 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/C9H16O3/c1-7(10)5-4-6-9(2,3)8(11)12/h4-6H2,1-3H3,(H,11,12) |
| Smiles | CC(=O)CCCC(C)(C)C(=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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