2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde
PubChem CID: 11228964
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 10.0 |
| Molecular Complexity | 199.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C10H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOQGCGNUWBPGTQ-IIYFYTTLSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.365 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.022 |
| Compound Name | 2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.154 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.154 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 162.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3102954000800002 |
| Inchi | InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1 |
| Smiles | [13CH3][13C]1=[13C]([13C]([13CH2][13CH2][13CH2]1)([13CH3])[13CH3])[13CH]=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients