methyl 4-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]benzoate
PubChem CID: 163034089
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl 4-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C16H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NVKSGWPABXCCOO-JXDHDYMSSA-N |
| Fcsp3 | 0.4375 |
| Logs | -4.61 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.406 |
| Compound Name | methyl 4-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 262.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2194480105263157 |
| Inchi | InChI=1S/C16H22O3/c1-12(6-5-11-16(2,3)18)13-7-9-14(10-8-13)15(17)19-4/h5,7-12,18H,6H2,1-4H3/b11-5+/t12-/m1/s1 |
| Smiles | C[C@H](C/C=C/C(C)(C)O)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