[(2E,4S)-4-acetyloxy-2,5,5-trimethylhepta-2,6-dienyl] acetate
PubChem CID: 163177033
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2E,4S)-4-acetyloxy-2,5,5-trimethylhepta-2,6-dienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C14H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XRHYCUATGCTOOP-FROQITRMSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.43 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.831 |
| Compound Name | [(2E,4S)-4-acetyloxy-2,5,5-trimethylhepta-2,6-dienyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 254.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7473211999999996 |
| Inchi | InChI=1S/C14H22O4/c1-7-14(5,6)13(18-12(4)16)8-10(2)9-17-11(3)15/h7-8,13H,1,9H2,2-6H3/b10-8+/t13-/m0/s1 |
| Smiles | C/C(=C\[C@@H](C(C)(C)C=C)OC(=O)C)/COC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Africana (Plant) Rel Props:Source_db:cmaup_ingredients