2-Methyldodecan-5-one
PubChem CID: 5319599
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL6364133, SMRKAPSTEFVTEH-UHFFFAOYSA-N, AKOS011913343 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 138.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyldodecan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C13H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMRKAPSTEFVTEH-UHFFFAOYSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -4.103 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.556 |
| Compound Name | 2-Methyldodecan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 198.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.474569999999999 |
| Inchi | InChI=1S/C13H26O/c1-4-5-6-7-8-9-13(14)11-10-12(2)3/h12H,4-11H2,1-3H3 |
| Smiles | CCCCCCCC(=O)CCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients