Table 4.
Predicted physicochemical properties of farnesene isomers and bornyl acetate.
| Property | (E,E)-α-Farnesene | (Z,E)-α-Farnesene | Bornyl Acetate |
|---|---|---|---|
| Formula | C15H24 | C15H24 | C12H20O2 |
| M.W. | 204.35 | 204.35 | 196.29 |
| Heavy Atoms | 15 | 15 | 14 |
| Fraction Csp3 | 0.47 | 0.47 | 0.92 |
| Rotatable Bonds | 6 | 6 | 2 |
| H-Bond Acceptors | 0 | 0 | 2 |
| H-Bond Donors | 0 | 0 | 0 |
| MR | 72.32 | 72.32 | 56.33 |
| tPSA | 0.00 | 0.00 | 26.30 |
| LogP | 5.70 | 5.70 | 3.50 |
| BBB Permeation | Yes | Yes | Yes |
Legend: M.W., molecular weight (g/mol); MR, molar refractivity; tPSA, topological polar surface area (Å2); LogP, lipophilicity; BBB, blood–brain barrier.