dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

C18H23F13OSi — CID 123964640

IUPACdimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane
SMILESC[Si](C)(CCC1CCC2OC2C1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H23F13OSi/c1-33(2,7-5-10-3-4-11-12(9-10)32-11)8-6-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h10-12H,3-9H2,1-2H3
InChIKeyCQYKNGFQWFTPTO-UHFFFAOYSA-N
MW530.44 g/mol
LogP7.78
Rot. Bonds10

About dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane (PubChem CID 123964640) has the molecular formula C18H23F13OSi and a molecular weight of 530.44 g/mol. Its IUPAC name is dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane.

Molecular Properties

Compound Namedimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane
PubChem CID123964640
Molecular FormulaC18H23F13OSi
Molecular Weight530.44 g/mol
Exact Mass530.13
IUPAC Namedimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane
SMILESC[Si](C)(CCC1CCC2OC2C1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H23F13OSi/c1-33(2,7-5-10-3-4-11-12(9-10)32-11)8-6-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h10-12H,3-9H2,1-2H3
InChIKeyCQYKNGFQWFTPTO-UHFFFAOYSA-N
XLogP7.78
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.44
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane?
The IUPAC name of dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane (CID 123964640) is dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane.
What is the SMILES notation for dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane?
The canonical SMILES for dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane is C[Si](C)(CCC1CCC2OC2C1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane?
The InChIKey is CQYKNGFQWFTPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F13OSi/c1-33(2,7-5-10-3-4-11-12(9-10)32-11)8-6-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h10-12H,3-9H2,1-2H3.
What are the key properties of dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane?
dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane has a molecular weight of 530.44 g/mol, XLogP of 7.78, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane is sourced from PubChem (CID 123964640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).