4-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]benzaldehyde
PubChem CID: 163033404
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 273.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]benzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GCSPSGDYCKIYDX-YKAQBRKTSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.663 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.039 |
| Compound Name | 4-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]benzaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.092379870588236 |
| Inchi | InChI=1S/C15H18O2/c1-12(10-16)4-3-5-13(2)15-8-6-14(11-17)7-9-15/h4,6-11,13H,3,5H2,1-2H3/b12-4+/t13-/m1/s1 |
| Smiles | C[C@H](CC/C=C(\C)/C=O)C1=CC=C(C=C1)C=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients