2-Methyl-4-heptanone
PubChem CID: 69378
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| Compound Synonyms | 2-Methyl-4-heptanone, 2-Methylheptan-4-one, 626-33-5, 4-Heptanone, 2-methyl-, Isobutyl propyl ketone, 9EPS3PVK5G, ISOBUTYL n-PROPYL KETONE, EINECS 210-943-1, AI3-28138, DTXSID4060816, AKRJXOYALOGLHQ-UHFFFAOYSA-, MFCD00027143, 6-Methyl-4-heptanone, UNII-9EPS3PVK5G, SCHEMBL104701, DTXCID6043414, LMFA12000100, AKOS009159339, LS-13505, DB-054224, CS-0454369, M0694, NS00035110, T72726 |
|---|---|
| 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)CCC)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylheptan-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKRJXOYALOGLHQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -2.174 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.927 |
| Synonyms | 2-methy-heptan-4-one, 2-methyl 4-heptanone, 2-methyl-4-heptanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2-Methyl-4-heptanone |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6561329999999999 |
| Inchi | InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3 |
| Smiles | CCCC(=O)CC(C)C |
| Nring | 3.0 |
| 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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1606 - 2. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700067 - 3. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Plectranthus Glabratus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698226