Acetic acid
PubChem CID: 67173459
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| Compound Synonyms | SCHEMBL1819628 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | OCCCCC5C)CC5)))C)C.CC=O)O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | acetic acid, 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O3 |
| Scaffold Graph Node Bond Level | C1CC2CCC1C2 |
| Inchi Key | KRWZEWKBDHLCKR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | borneol acetate, borneol,acetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | Acetic acid, 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol |
| Exact Mass | 214.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 214.3 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O.C2H4O2/c1-9(2)7-4-5-10(9,3)8(11)6-7, 1-2(3)4/h7-8,11H,4-6H2,1-3H3, 1H3,(H,3,4) |
| Smiles | CC(=O)O.CC1(C2CCC1(C(C2)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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