2-[(E)-11-(3,3-dimethylcyclohexyl)-4,8-dimethylundec-1-enyl]-1,3,3-trimethylcyclohexene
PubChem CID: 100933427
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCC1CCCCC1)CCCCCC1CCCCC1 |
| Np Classifier Class | Cyclophytane diterpenoids, Labdane diterpenoids |
| Deep Smiles | CCCCCCCCCCC6)C)C)))))))))CCCCC/C=C/C=CC)CCCC6C)C))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C(CCCCCC1CCCCC1)CCCCCC1CCCCC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-11-(3,3-dimethylcyclohexyl)-4,8-dimethylundec-1-enyl]-1,3,3-trimethylcyclohexene |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H54 |
| Scaffold Graph Node Bond Level | C(=CC1=CCCCC1)CCCCCCCCCC1CCCCC1 |
| Inchi Key | CULXOYWCXZXOLD-KEBDBYFISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | boerhadiffusene |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C(C)=C(C)C |
| Compound Name | 2-[(E)-11-(3,3-dimethylcyclohexyl)-4,8-dimethylundec-1-enyl]-1,3,3-trimethylcyclohexene |
| Exact Mass | 414.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.423 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 414.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H54/c1-24(15-9-18-27-19-12-21-29(4,5)23-27)13-8-14-25(2)16-10-20-28-26(3)17-11-22-30(28,6)7/h10,20,24-25,27H,8-9,11-19,21-23H2,1-7H3/b20-10+ |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/CC(C)CCCC(C)CCCC2CCCC(C2)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Reference:ISBN:9770972795006