2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
PubChem CID: 14991237
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 9.7 |
| Is Pains | False |
| Molecular Formula | C30H44 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVRHRSYNKFZXFD-DKAGCSLUSA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.344 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 404.344 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 404.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 5.0 |
| Esol | -8.0766284 |
| Inchi | InChI=1S/C30H44/c1-23(17-19-27-25(3)15-11-21-29(27,5)6)13-9-10-14-24(2)18-20-28-26(4)16-12-22-30(28,7)8/h9-10,13-14,17-20H,11-12,15-16,21-22H2,1-8H3/b10-9+,19-17+,20-18+,23-13+,24-14+ |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)/C |
| Defined Bond Stereocenter Count | 5.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients