15,15'-Bi-1,4,7,10,13-pentaoxacyclohexadecane
PubChem CID: 560684
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| Compound Synonyms | 1,1'-Bis(3,6,9,12,15-pentaoxacyclohexadecane), 15,15'-Bi-1,4,7,10,13-pentaoxacyclohexadecane, URKGBWWJFOENLD-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCCCCC(C2CCCCCCCCCCCCCCC2)CCCCCCC1 |
| Deep Smiles | OCCOCCOCCOCCOCCC%16)CCOCCOCCOCCOCCOC%16 |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1COCCOCC(C2COCCOCCOCCOCCOC2)COCCOCCO1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-(1,4,7,10,13-pentaoxacyclohexadec-15-yl)-1,4,7,10,13-pentaoxacyclohexadecane |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H42O10 |
| Scaffold Graph Node Bond Level | C1COCCOCC(C2COCCOCCOCCOCCOC2)COCCOCCO1 |
| Inchi Key | URKGBWWJFOENLD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 15152 -bi-1,4,7,10,13-pentaoxacyclohexadecane |
| Esol Class | Very soluble |
| Functional Groups | COC |
| Compound Name | 15,15'-Bi-1,4,7,10,13-pentaoxacyclohexadecane |
| Exact Mass | 466.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 466.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H42O10/c1-5-25-9-13-29-17-21(18-30-14-10-26-6-2-23-1)22-19-31-15-11-27-7-3-24-4-8-28-12-16-32-20-22/h21-22H,1-20H2 |
| Smiles | C1COCCOCC(COCCOCCO1)C2COCCOCCOCCOCCOC2 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616