4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane

C13H18F12O3Si — CID 89407213

IUPAC4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane
SMILESCCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)[Si](OC)(OC)OC
InChIInChI=1S/C13H18F12O3Si/c1-6-7(29(26-3,27-4)28-5)9(16,17)11(20,21)13(24,25)12(22,23)10(18,19)8(2,14)15/h7H,6H2,1-5H3
InChIKeyLJRWVHRTNDLECJ-UHFFFAOYSA-N
MW478.35 g/mol
LogP5.48
Rot. Bonds11

About 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane

4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane (PubChem CID 89407213) has the molecular formula C13H18F12O3Si and a molecular weight of 478.35 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane
PubChem CID89407213
Molecular FormulaC13H18F12O3Si
Molecular Weight478.35 g/mol
Exact Mass478.08
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane
SMILESCCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)[Si](OC)(OC)OC
InChIInChI=1S/C13H18F12O3Si/c1-6-7(29(26-3,27-4)28-5)9(16,17)11(20,21)13(24,25)12(22,23)10(18,19)8(2,14)15/h7H,6H2,1-5H3
InChIKeyLJRWVHRTNDLECJ-UHFFFAOYSA-N
XLogP5.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.35
LogP ≤ 55.48
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 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane (CID 89407213) is 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane is CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)[Si](OC)(OC)OC.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane?
The InChIKey is LJRWVHRTNDLECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F12O3Si/c1-6-7(29(26-3,27-4)28-5)9(16,17)11(20,21)13(24,25)12(22,23)10(18,19)8(2,14)15/h7H,6H2,1-5H3.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane?
4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane has a molecular weight of 478.35 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorodecan-3-yl(trimethoxy)silane is sourced from PubChem (CID 89407213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).