5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid

C18H37F3O7Si4 — CID 91145717

IUPAC5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid
SMILESC[Si](C)(C)O[Si](CCCOC(=O)C(=CC(=O)O)CC(F)(F)F)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C18H37F3O7Si4/c1-29(2,3)26-32(27-30(4,5)6,28-31(7,8)9)12-10-11-25-17(24)15(13-16(22)23)14-18(19,20)21/h13H,10-12,14H2,1-9H3,(H,22,23)
InChIKeyQBEJBPODLSHJBS-UHFFFAOYSA-N
MW534.83 g/mol
LogP5.38
Rot. Bonds13

About 5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid

5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid (PubChem CID 91145717) has the molecular formula C18H37F3O7Si4 and a molecular weight of 534.83 g/mol. Its IUPAC name is 5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid
PubChem CID91145717
Molecular FormulaC18H37F3O7Si4
Molecular Weight534.83 g/mol
Exact Mass534.16
IUPAC Name5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid
SMILESC[Si](C)(C)O[Si](CCCOC(=O)C(=CC(=O)O)CC(F)(F)F)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C18H37F3O7Si4/c1-29(2,3)26-32(27-30(4,5)6,28-31(7,8)9)12-10-11-25-17(24)15(13-16(22)23)14-18(19,20)21/h13H,10-12,14H2,1-9H3,(H,22,23)
InChIKeyQBEJBPODLSHJBS-UHFFFAOYSA-N
XLogP5.38
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.83
LogP ≤ 55.38
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid?
The IUPAC name of 5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid (CID 91145717) is 5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid.
What is the SMILES notation for 5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid?
The canonical SMILES for 5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid is C[Si](C)(C)O[Si](CCCOC(=O)C(=CC(=O)O)CC(F)(F)F)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid?
The InChIKey is QBEJBPODLSHJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37F3O7Si4/c1-29(2,3)26-32(27-30(4,5)6,28-31(7,8)9)12-10-11-25-17(24)15(13-16(22)23)14-18(19,20)21/h13H,10-12,14H2,1-9H3,(H,22,23).
What are the key properties of 5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid?
5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid has a molecular weight of 534.83 g/mol, XLogP of 5.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid is sourced from PubChem (CID 91145717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).