3-Methylpentan-2-One
PubChem CID: 11262
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| Compound Synonyms | 3-Methyl-2-pentanone, 565-61-7, 3-METHYLPENTAN-2-ONE, 2-Pentanone, 3-methyl-, Methyl sec-butyl ketone, sec-Butyl methyl ketone, Methyl 1-methylpropyl ketone, EINECS 209-282-1, NSC 66492, DTXSID4021634, 3-methyl-pentan-2-one, DTXCID801634, UIHCLUNTQKBZGK-UHFFFAOYSA-, EC 209-282-1, (3R)-3-methylpentan-2-one, (3S)-3-methylpentan-2-one, MFCD00009336, methylethylacetone, 3Methylpentan2one, 2Pentanone, 3methyl, Methyl secbutyl ketone, secButyl methyl ketone, sec-C4H9COCH3, Methyl 1methylpropyl ketone, SCHEMBL93407, 3-Methyl-2-pentanone, 99%, CHEMBL3182903, CHEBI:195650, NSC66492, Tox21_200530, LMFA12000027, NSC-66492, AKOS009031605, NCGC00248679-01, NCGC00258084-01, AS-31209, CAS-565-61-7, DB-052938, M0388, NS00004347, EN300-19776, Q15720827, 209-282-1, 2695-53-6, 57968-72-6 |
|---|---|
| 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 | CCCC=O)C))C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.6 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03181 |
| Iupac Name | 3-methylpentan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIHCLUNTQKBZGK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.75 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.415 |
| Synonyms | 3-methyl-2-pentanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Methylpentan-2-One |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 100.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 100.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.1794981999999998 |
| Inchi | InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3 |
| Smiles | CCC(C)C(=O)C |
| Nring | 0.0 |
| 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 Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700955 - 4. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all