2-Heptanone, 4,6-dimethyl-
PubChem CID: 89180
Connections displayed (default: 10).
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| Compound Synonyms | 4,6-Dimethylheptan-2-one, 19549-80-5, 4,6-Dimethyl-2-heptanone, 2-Heptanone, 4,6-dimethyl-, EINECS 243-148-3, DTXSID2052784, 4,6-dimethylheptanone, 4,6Dimethyl2heptanone, 4,6Dimethylheptan2one, SCHEMBL183207, DTXCID60210587, UAA54980, AKOS006275380, DS-6352, DB-065885, CS-0449098, NS00019390, D95694, EN300-129689 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6-dimethylheptan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C9H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXFDTUKUWNQPFV-UHFFFAOYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 2-Heptanone, 4,6-dimethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.136 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 142.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 142.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0644003999999994 |
| Inchi | InChI=1S/C9H18O/c1-7(2)5-8(3)6-9(4)10/h7-8H,5-6H2,1-4H3 |
| Smiles | CC(C)CC(C)CC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients