methyl 4-[(E)-6-methyl-4-oxohept-2-en-2-yl]benzoate
PubChem CID: 15834297
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-[(E)-6-methyl-4-oxohept-2-en-2-yl]benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C16H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AIAXUVMHQWTNBT-ZRDIBKRKSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.918 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.037 |
| Compound Name | methyl 4-[(E)-6-methyl-4-oxohept-2-en-2-yl]benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 260.329 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6668488105263157 |
| Inchi | InChI=1S/C16H20O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h5-8,10-11H,9H2,1-4H3/b12-10+ |
| Smiles | CC(C)CC(=O)/C=C(\C)/C1=CC=C(C=C1)C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepechinia Caulescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maprounea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Peritassa Campestris (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pseudotsuga Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients