2,4-Dimethyl-3-pentanone
PubChem CID: 11271
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| Compound Synonyms | 2,4-DIMETHYL-3-PENTANONE, 565-80-0, Diisopropyl ketone, 2,4-Dimethylpentan-3-one, Isobutyrone, Isopropyl ketone, 3-Pentanone, 2,4-dimethyl-, DIISOPROPYLKETONE, (iso-C3H7)2CO, UNII-7AAP3A50IG, EINECS 209-294-7, 7AAP3A50IG, NSC 14662, 2,4-dimethyl-pentan-3-one, PM 2763, di-iso-propyl ketone, DTXSID3038771, 3-PENTANONE,2,4-DIMETHYL, MFCD00008918, NSC-14662, DTXCID1018771, CHEBI:87754, Diisopropyl ketone (2,4-Dimethyl-3-pentanone), isopropylketone, diisopropylketon, 2,4Dimethylpentan3one, 3-Pentanone,4-dimethyl-, 3Pentanone, 2,4dimethyl, SCHEMBL25173, 2, 4-Dimethyl-3-pentanone, CHEMBL3560924, 2,4-Dimethyl-3-pentanone, 98%, NSC14662, Tox21_303876, AKOS005206866, NCGC00357269-01, CAS-565-80-0, LS-13330, D0770, NS00020097, EN300-67377, 2,4-Dimethyl-3-pentanone (diisopropyl ketone), A831104, Q27159900 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCC=O)CC)C)))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 72.4 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dimethylpentan-3-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXVNBWAKAOHACI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -0.738 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | 0.291 |
| Synonyms | (Iso-C3H7)2co, 2, 4-Dimethyl-3-pentanone, 2,4-Dimethyl-3-pentanone (diisopropyl ketone), 2,4-Dimethylpentan-3-one, 3-PENTANONE,2,4-dimethyl, Diisopropyl ketone, DIIsopropylketone, Isobutyrone, Isopropyl ketone, 2,4-dimethyi-3-pentanone*, 2,4-dimethyl-3-pentanone, isobutyrone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2,4-Dimethyl-3-pentanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 114.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 114.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.5877656 |
| Inchi | InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3 |
| Smiles | CC(C)C(=O)C(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Melaleuca Leucadendra (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643415 - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all