alpha-Multijugenol
PubChem CID: 70566040
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| Compound Synonyms | alpha-Multijugenol, T68MZY5746, UNII-T68MZY5746, 34298-31-2, Bicyclo(7.2.0)undec-3-en-5-ol, 4,11,11-trimethyl-8-methylene-, .ALPHA.-MULTIJUGENOL, SCHEMBL11336498, DWUYGFWOANEJRE-VZUCSPMQSA-N, DTXSID101191613, Q27289731, 4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-3-en-5-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-en-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWUYGFWOANEJRE-VZUCSPMQSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.457 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.886 |
| Compound Name | alpha-Multijugenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1466072 |
| Inchi | InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5+ |
| Smiles | C/C/1=C\CC2C(CC2(C)C)C(=C)CCC1O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all