3-(5-Benzyloxy-3-methylpent-3-enyl)-2,2-dimethyloxirane
PubChem CID: 5368226
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| Compound Synonyms | SCHEMBL11759855, 3-(5-Benzyloxy-3-methylpent-3-enyl)-2,2-dimethyloxirane, LHENEZMVOQWJQQ-SDNWHVSQSA-N, 3-[(3E)-5-(Benzyloxy)-3-methyl-3-pentenyl]-2,2-dimethyloxirane # |
|---|---|
| Topological Polar Surface Area | 21.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethyl-3-[(E)-3-methyl-5-phenylmethoxypent-3-enyl]oxirane |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C17H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LHENEZMVOQWJQQ-SDNWHVSQSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.912 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.527 |
| Compound Name | 3-(5-Benzyloxy-3-methylpent-3-enyl)-2,2-dimethyloxirane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 260.399 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5129216105263157 |
| Inchi | InChI=1S/C17H24O2/c1-14(9-10-16-17(2,3)19-16)11-12-18-13-15-7-5-4-6-8-15/h4-8,11,16H,9-10,12-13H2,1-3H3/b14-11+ |
| Smiles | C/C(=C\COCC1=CC=CC=C1)/CCC2C(O2)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients