Megastigma-4,6(Z),8(Z)-triene
PubChem CID: 5369742
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| Compound Synonyms | Megastigma-4,6(Z),8(Z)-triene, Megastigma-4,6E,8E-triene, 51468-86-1, BYDQKMZEOZVIJM-ATKGFRKTSA-N, BYDQKMZEOZVIJM-FPONQXLSSA-N, DTXSID101016035, megastigme-4,6(Z),8(Z)-triene, 6-But-2-enylidene-1,5,5-trimethylcyclohexene (isomer I), (6E)-6-[(2E)-2-Butenylidene]-1,5,5-trimethyl-1-cyclohexene, (6E)-6-[(2E)-2-Butenylidene]-1,5,5-trimethyl-1-cyclohexene # |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 262.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6E)-6-[(E)-but-2-enylidene]-1,5,5-trimethylcyclohexene |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C13H20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYDQKMZEOZVIJM-FPONQXLSSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -4.272 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.633 |
| Compound Name | Megastigma-4,6(Z),8(Z)-triene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 176.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 176.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3807786 |
| Inchi | InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5+,12-9- |
| Smiles | C/C=C/C=C\1/C(=CCCC1(C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients