2-Isooctanone
PubChem CID: 13572
Connections displayed (default: 10).
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| Compound Synonyms | 6-Methylheptan-2-one, 6-METHYL-2-HEPTANONE, 928-68-7, 2-Heptanone, 6-methyl-, 2-Isooctanone, 2-Methyl-6-heptanone, Methyl isohexyl ketone, 6-methyl-heptan-2-one, N203Q7UI56, ISOOCTAN-2-ONE, EINECS 213-179-7, MFCD00026527, NSC 39665, NSC-39665, DTXSID7061302, DPLGXGDPPMLJHN-UHFFFAOYSA-, Methyl 4-Methylpentyl Ketone, 2-Heptanone,6-methyl-, Methylheptanon, UNII-N203Q7UI56, 2Methyl6heptanone, 6Methylheptan2one, 2-Isooctanone, 2-Methyl-6-heptanone, 6-Methyl-2-heptanone, Isooctan-2-one, Methyl isohexyl ketone, NSC 39665, NSC39665, 2Heptanone, 6methyl, 6-Methyl 2-heptanone, 6-METHYLHEPTANONE, SCHEMBL130602, DTXCID3048819, CHEBI:184396, 6-Methyl-2-heptanone, AldrichCPR, AAA92868, LMFA12000041, AKOS009157571, BS-17861, SY052020, DB-242815, CS-0154232, M0700, NS00021391, EN300-72298, D81757, Q27284399, 213-179-7 |
|---|---|
| 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 | 84.6 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methylheptan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPLGXGDPPMLJHN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -2.031 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.757 |
| Synonyms | 6-methyl-2-heptanone, 6-methylheptan-2-one |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2-Isooctanone |
| 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 | -1.738033 |
| Inchi | InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3 |
| Smiles | CC(C)CCCC(=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 Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ceratophyllum Demersum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588 - 7. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730030304 - 9. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245 - 11. Outgoing r'ship
FOUND_INto/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588