3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate

C23H30F17NO6Si — CID 122389672

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate
SMILESCCO[Si](CCCNC(=O)CCC(=O)OCCC(F)(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/C23H30F17NO6Si/c1-4-45-48(46-5-2,47-6-3)13-7-11-41-14(42)8-9-15(43)44-12-10-16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h4-13H2,1-3H3,(H,41,42)
InChIKeyNZVWPLPQLMDMBL-UHFFFAOYSA-N
MW767.55 g/mol
LogP7.26
Rot. Bonds22

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate (PubChem CID 122389672) has the molecular formula C23H30F17NO6Si and a molecular weight of 767.55 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate
PubChem CID122389672
Molecular FormulaC23H30F17NO6Si
Molecular Weight767.55 g/mol
Exact Mass767.16
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate
SMILESCCO[Si](CCCNC(=O)CCC(=O)OCCC(F)(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/C23H30F17NO6Si/c1-4-45-48(46-5-2,47-6-3)13-7-11-41-14(42)8-9-15(43)44-12-10-16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h4-13H2,1-3H3,(H,41,42)
InChIKeyNZVWPLPQLMDMBL-UHFFFAOYSA-N
XLogP7.26
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.55
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate (CID 122389672) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate is CCO[Si](CCCNC(=O)CCC(=O)OCCC(F)(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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate?
The InChIKey is NZVWPLPQLMDMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F17NO6Si/c1-4-45-48(46-5-2,47-6-3)13-7-11-41-14(42)8-9-15(43)44-12-10-16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h4-13H2,1-3H3,(H,41,42).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate has a molecular weight of 767.55 g/mol, XLogP of 7.26, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-oxo-4-(3-triethoxysilylpropylamino)butanoate is sourced from PubChem (CID 122389672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).