triethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane

C17H22F16O4Si — CID 87561433

IUPACtriethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane
SMILESCCO[Si](CCCOC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC
InChIInChI=1S/C17H22F16O4Si/c1-4-35-38(36-5-2,37-6-3)9-7-8-34-10(18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)33/h10H,4-9H2,1-3H3
InChIKeyJEBFSPQZWULPIF-UHFFFAOYSA-N
MW622.41 g/mol
LogP7.11
Rot. Bonds17

About triethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane

triethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane (PubChem CID 87561433) has the molecular formula C17H22F16O4Si and a molecular weight of 622.41 g/mol. Its IUPAC name is triethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane.

Molecular Properties

Compound Nametriethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane
PubChem CID87561433
Molecular FormulaC17H22F16O4Si
Molecular Weight622.41 g/mol
Exact Mass622.10
IUPAC Nametriethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane
SMILESCCO[Si](CCCOC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC
InChIInChI=1S/C17H22F16O4Si/c1-4-35-38(36-5-2,37-6-3)9-7-8-34-10(18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)33/h10H,4-9H2,1-3H3
InChIKeyJEBFSPQZWULPIF-UHFFFAOYSA-N
XLogP7.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.41
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 triethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane?
The IUPAC name of triethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane (CID 87561433) is triethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane.
What is the SMILES notation for triethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane?
The canonical SMILES for triethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane is CCO[Si](CCCOC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC.
What is the InChIKey of triethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane?
The InChIKey is JEBFSPQZWULPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F16O4Si/c1-4-35-38(36-5-2,37-6-3)9-7-8-34-10(18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)33/h10H,4-9H2,1-3H3.
What are the key properties of triethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane?
triethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane has a molecular weight of 622.41 g/mol, XLogP of 7.11, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxy-[3-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctoxy)propyl]silane is sourced from PubChem (CID 87561433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).