1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene
PubChem CID: 51035411
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | NHJORFUNKNQBMW-RJNKVUKASA-N |
| Fcsp3 | 0.55 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | 1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.423 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 534.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 5.0 |
| Prediction Hob | 1.0 |
| Esol | -11.041406400000001 |
| Inchi | InChI=1S/C40H54/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h17,21-22,25,27-28,32,36H,15-16,18,23-24,26,29-30H2,1-10H3/b27-25+,31-17+,33-21+,34-22+,38-28+ |
| Smiles | CC\1CCCC(/C1=C/C/C(=C/C#CC(C)CC#C/C=C(\C)/C#C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)/C)(C)C |
| Xlogp | 13.0 |
| Defined Bond Stereocenter Count | 5.0 |
| Molecular Formula | C40H54 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Blumea Lacera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Elaeis Guineensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lablab Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients