3-Methylheptan-2-one
PubChem CID: 92927
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| Compound Synonyms | 3-Methylheptan-2-one, 2371-19-9, 3-Methyl-2-heptanone, 2-Heptanone, 3-methyl-, EINECS 219-142-1, 3-Methyl-2-heptanone(Technical), DTXSID70870959, NSC 66573, 3-methyl-heptan-2-one, 3Methyl2heptanone, NSC66573, SCHEMBL859004, DTXCID30818635, CHEBI:195861, LMFA12000025, MFCD00048818, NSC-66573, AKOS010223724, AS-82134, CS-0239540, NS00050070, EN300-214662, F87675, Z727719632, 219-142-1 |
|---|---|
| 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 | CCCCCC=O)C))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylheptan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O |
| Inchi Key | UHRZLJZZZDOHEX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3-methyl-2-heptanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Methylheptan-2-one |
| Exact Mass | 128.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 128.21 |
| 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/C8H16O/c1-4-5-6-7(2)8(3)9/h7H,4-6H2,1-3H3 |
| Smiles | CCCCC(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 Clerodendrum Infortunatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1024448 - 2. Outgoing r'ship
FOUND_INto/from Cymbopogon Citratus (Plant) Rel Props:Reference:ISBN:9788185042053