[(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate
PubChem CID: 132579552
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| Compound Synonyms | CHEMBL4474093 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C16H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQCSTAYBCFGZFV-NTBKVEBNSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.625 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.957 |
| Compound Name | [(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 290.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.5110815714285706 |
| Inchi | InChI=1S/C16H18O5/c1-13(18)20-10-6-5-7-14(11-17)12-21-16(19)15-8-3-2-4-9-15/h2-9,17H,10-12H2,1H3/b6-5-,14-7+ |
| Smiles | CC(=O)OC/C=C\C=C(/CO)\COC(=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmos Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients