1-Hydroxyheptan-2-one
PubChem CID: 12691664
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| Compound Synonyms | 1-HYDROXYHEPTAN-2-ONE, 2-Heptanone, 1-hydroxy-, 17046-01-4, DTXSID10507055, heptonol, SCHEMBL96582, DTXCID50457863 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCCC=O)CO |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 79.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxyheptan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O2 |
| Inchi Key | GDVFVEWTCYWKGV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1-hydroxy-2-heptanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 1-Hydroxyheptan-2-one |
| Exact Mass | 130.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 130.18 |
| 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/C7H14O2/c1-2-3-4-5-7(9)6-8/h8H,2-6H2,1H3 |
| Smiles | CCCCCC(=O)CO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712118