[(E)-3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate
PubChem CID: 5320327
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JPXNJYBMPJOHJT-WUXMJOGZSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.679 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.16 |
| Compound Name | [(E)-3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2647312 |
| Inchi | InChI=1S/C17H24O3/c1-11(2)17-15(9-13(4)10-16(17)19)8-12(3)6-7-20-14(5)18/h6,9,15H,7-8,10H2,1-5H3/b12-6+ |
| Smiles | CC1=CC(C(=C(C)C)C(=O)C1)C/C(=C/COC(=O)C)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Source_db:cmaup_ingredients