[(2E,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate
PubChem CID: 102118224
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RDYBOEUVNHYNOV-MKQNABESSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.121 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.028 |
| Compound Name | [(2E,4E)-3,7-dimethylocta-2,4,6-trienyl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8611009999999992 |
| Inchi | InChI=1S/C15H24O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h6-9,13H,10-11H2,1-5H3/b8-6+,14-9+ |
| Smiles | CC(C)CC(=O)OC/C=C(\C)/C=C/C=C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Grandis (Plant) Rel Props:Source_db:cmaup_ingredients