methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate
PubChem CID: 14192388
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 | 402.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C16H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QGBVBYUDRGXELK-UKVQZPPCSA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 6.0 |
| Compound Name | methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.173 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 264.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3573629999999994 |
| Inchi | InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,10-11,13H,5-6,8-9H2,1-4H3/b12-10-/t13-/m0/s1 |
| Smiles | CC(C)CC(=O)/C=C(/C)\[C@@H]1CCC(=CC1)C(=O)OC |
| 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