3-Hydroxy-2-pentanone
PubChem CID: 62484
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| Compound Synonyms | 3-hydroxypentan-2-one, 3-HYDROXY-2-PENTANONE, 3142-66-3, 2-Pentanone, 3-hydroxy-, Acetyl ethyl carbinol, Acetylethylcarbinol, 2-pentanon-3-ol, 1-Acetyl-1-propanol, UNII-BQA0W5LG7K, Methyl furan-2-carboxlate, 1-Hydroxypropyl methyl ketone, 2-Oxo-3-pentanol, FEMA No. 3550, BQA0W5LG7K, hydroxypentanone,3-hydroxy-2-pentanone, FEMA 3550, DTXSID00863112, 3-HYDROXY-2-PENTANONE [FHFI], (+/-)-3-HYDROXY-2-PENTANONE, acetyl propanol, SCHEMBL107741, DTXCID00811779, CHEBI:173350, HY-N11411, LMFA12000022, 3-HYDROXY-2-PENTANONE, (+/-), 3-HYDROXY-2-PENTANONE, (+/-)-, DB-270655, CS-0643390, Q27274812, 608-623-5 |
|---|---|
| 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 | Oxygenated hydrocarbons |
| Deep Smiles | CCCC=O)C))O |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | It is used as a food additive . |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 68.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxypentan-2-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O2 |
| Inchi Key | HDKKRASBPHFULQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-Oxo-3-pentanol, Acetylethylcarbinol, FEMA 3550, 2-oxo-3-Pentanol, 3-Hydroxy-2-pentanone, 3-hydroxypentan-2-one |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 3-Hydroxy-2-pentanone |
| Kingdom | Organic compounds |
| Exact Mass | 102.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 102.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H10O2/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3 |
| Smiles | CCC(C(=O)C)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acyloins |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205