3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid

C25H45BrO10Si — CID 59707727

IUPAC3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid
SMILESCCO[Si](CCCOC(=O)C(C)(Br)CC(C)(CC(C)(C)C(=O)OCCC(=O)O)C(C)=O)(OCC)OCC
InChIInChI=1S/C25H45BrO10Si/c1-9-34-37(35-10-2,36-11-3)16-12-14-32-22(31)25(8,26)18-24(7,19(4)27)17-23(5,6)21(30)33-15-13-20(28)29/h9-18H2,1-8H3,(H,28,29)
InChIKeyUGOSRPNEFJMCMC-UHFFFAOYSA-N
MW613.62 g/mol
LogP4.54
Rot. Bonds20

About 3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid

3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid (PubChem CID 59707727) has the molecular formula C25H45BrO10Si and a molecular weight of 613.62 g/mol. Its IUPAC name is 3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid
PubChem CID59707727
Molecular FormulaC25H45BrO10Si
Molecular Weight613.62 g/mol
Exact Mass612.20
IUPAC Name3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid
SMILESCCO[Si](CCCOC(=O)C(C)(Br)CC(C)(CC(C)(C)C(=O)OCCC(=O)O)C(C)=O)(OCC)OCC
InChIInChI=1S/C25H45BrO10Si/c1-9-34-37(35-10-2,36-11-3)16-12-14-32-22(31)25(8,26)18-24(7,19(4)27)17-23(5,6)21(30)33-15-13-20(28)29/h9-18H2,1-8H3,(H,28,29)
InChIKeyUGOSRPNEFJMCMC-UHFFFAOYSA-N
XLogP4.54
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid?
The IUPAC name of 3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid (CID 59707727) is 3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid.
What is the SMILES notation for 3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid?
The canonical SMILES for 3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid is CCO[Si](CCCOC(=O)C(C)(Br)CC(C)(CC(C)(C)C(=O)OCCC(=O)O)C(C)=O)(OCC)OCC.
What is the InChIKey of 3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid?
The InChIKey is UGOSRPNEFJMCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45BrO10Si/c1-9-34-37(35-10-2,36-11-3)16-12-14-32-22(31)25(8,26)18-24(7,19(4)27)17-23(5,6)21(30)33-15-13-20(28)29/h9-18H2,1-8H3,(H,28,29).
What are the key properties of 3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid?
3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid has a molecular weight of 613.62 g/mol, XLogP of 4.54, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-acetyl-6-bromo-2,2,4,6-tetramethyl-7-oxo-7-(3-triethoxysilylpropoxy)heptanoyl]oxypropanoic acid is sourced from PubChem (CID 59707727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).