1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one

C27H37F13O3Si2 — CID 54770335

IUPAC1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one
SMILESCC(C)(C)[Si](C)(C)OCc1cc(CO[Si](C)(C)C(C)(C)C)cc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C27H37F13O3Si2/c1-20(2,3)44(7,8)42-14-16-11-17(15-43-45(9,10)21(4,5)6)13-18(12-16)19(41)22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h11-13H,14-15H2,1-10H3
InChIKeyORKNYFGKPMRLBL-UHFFFAOYSA-N
MW712.74 g/mol
LogP10.65
Rot. Bonds12

About 1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one

1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one (PubChem CID 54770335) has the molecular formula C27H37F13O3Si2 and a molecular weight of 712.74 g/mol. Its IUPAC name is 1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one.

Molecular Properties

Compound Name1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one
PubChem CID54770335
Molecular FormulaC27H37F13O3Si2
Molecular Weight712.74 g/mol
Exact Mass712.21
IUPAC Name1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one
SMILESCC(C)(C)[Si](C)(C)OCc1cc(CO[Si](C)(C)C(C)(C)C)cc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C27H37F13O3Si2/c1-20(2,3)44(7,8)42-14-16-11-17(15-43-45(9,10)21(4,5)6)13-18(12-16)19(41)22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h11-13H,14-15H2,1-10H3
InChIKeyORKNYFGKPMRLBL-UHFFFAOYSA-N
XLogP10.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.74
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one?
The IUPAC name of 1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one (CID 54770335) is 1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one.
What is the SMILES notation for 1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one?
The canonical SMILES for 1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one is CC(C)(C)[Si](C)(C)OCc1cc(CO[Si](C)(C)C(C)(C)C)cc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one?
The InChIKey is ORKNYFGKPMRLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F13O3Si2/c1-20(2,3)44(7,8)42-14-16-11-17(15-43-45(9,10)21(4,5)6)13-18(12-16)19(41)22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h11-13H,14-15H2,1-10H3.
What are the key properties of 1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one?
1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one has a molecular weight of 712.74 g/mol, XLogP of 10.65, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one is sourced from PubChem (CID 54770335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).