2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid

C17H30F6O6Si3 — CID 57081241

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid
SMILESC[Si](C)(C)O[Si](C)(CCCC(C(=O)O)=C(C(=O)O)C(C(F)(F)F)C(F)(F)F)O[Si](C)(C)C
InChIInChI=1S/C17H30F6O6Si3/c1-30(2,3)28-32(7,29-31(4,5)6)10-8-9-11(14(24)25)12(15(26)27)13(16(18,19)20)17(21,22)23/h13H,8-10H2,1-7H3,(H,24,25)(H,26,27)
InChIKeyYPFCURUUGXAJEM-UHFFFAOYSA-N
MW528.67 g/mol
LogP5.75
Rot. Bonds11

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid

2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid (PubChem CID 57081241) has the molecular formula C17H30F6O6Si3 and a molecular weight of 528.67 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid
PubChem CID57081241
Molecular FormulaC17H30F6O6Si3
Molecular Weight528.67 g/mol
Exact Mass528.13
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid
SMILESC[Si](C)(C)O[Si](C)(CCCC(C(=O)O)=C(C(=O)O)C(C(F)(F)F)C(F)(F)F)O[Si](C)(C)C
InChIInChI=1S/C17H30F6O6Si3/c1-30(2,3)28-32(7,29-31(4,5)6)10-8-9-11(14(24)25)12(15(26)27)13(16(18,19)20)17(21,22)23/h13H,8-10H2,1-7H3,(H,24,25)(H,26,27)
InChIKeyYPFCURUUGXAJEM-UHFFFAOYSA-N
XLogP5.75
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid (CID 57081241) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid is C[Si](C)(C)O[Si](C)(CCCC(C(=O)O)=C(C(=O)O)C(C(F)(F)F)C(F)(F)F)O[Si](C)(C)C.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid?
The InChIKey is YPFCURUUGXAJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F6O6Si3/c1-30(2,3)28-32(7,29-31(4,5)6)10-8-9-11(14(24)25)12(15(26)27)13(16(18,19)20)17(21,22)23/h13H,8-10H2,1-7H3,(H,24,25)(H,26,27).
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid?
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid has a molecular weight of 528.67 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]but-2-enedioic acid is sourced from PubChem (CID 57081241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).