3-Methylhexan-2-one
PubChem CID: 102846
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| Compound Synonyms | 3-Methyl-2-hexanone, 3-Methylhexan-2-one, 2550-21-2, 2-Hexanone, 3-methyl-, EINECS 219-846-9, DTXSID80870985, 1-methylbutyl methyl ketone, MFCD00039948, Methyl 1-Methylbutyl Ketone, SCHEMBL64807, DTXCID40818661, CHEBI:195744, CH3(CH2)2CH(CH3)COCH3, CAA55021, LMFA12000083, AKOS009157390, BS-53371, DB-046718, CS-0205038, M0234, NS00046577, T72174, EN300-1261158, InChI=1/C7H14O/c1-4-5-6(2)7(3)8/h6H,4-5H2,1-3H, 219-846-9 |
|---|---|
| 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 | CCCCC=O)C))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.5 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylhexan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O |
| Inchi Key | GYWYASONLSQZBB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-methyl-2-hexanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Methylhexan-2-one |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H14O/c1-4-5-6(2)7(3)8/h6H,4-5H2,1-3H3 |
| Smiles | CCCC(C)C(=O)C |
| 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 Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020 - 2. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637