1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate

C18H35BrO7Si — CID 59707715

IUPAC1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate
SMILESCOCCOC(=O)CC(C)(C)CC(C)(Br)C(=O)OCCC[Si](C)(OC)OC
InChIInChI=1S/C18H35BrO7Si/c1-17(2,13-15(20)25-11-10-22-4)14-18(3,19)16(21)26-9-8-12-27(7,23-5)24-6/h8-14H2,1-7H3
InChIKeyMUCJNLVRAMWWCO-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.43
Rot. Bonds14

About 1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate

1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate (PubChem CID 59707715) has the molecular formula C18H35BrO7Si and a molecular weight of 471.46 g/mol. Its IUPAC name is 1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate.

Molecular Properties

Compound Name1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate
PubChem CID59707715
Molecular FormulaC18H35BrO7Si
Molecular Weight471.46 g/mol
Exact Mass470.13
IUPAC Name1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate
SMILESCOCCOC(=O)CC(C)(C)CC(C)(Br)C(=O)OCCC[Si](C)(OC)OC
InChIInChI=1S/C18H35BrO7Si/c1-17(2,13-15(20)25-11-10-22-4)14-18(3,19)16(21)26-9-8-12-27(7,23-5)24-6/h8-14H2,1-7H3
InChIKeyMUCJNLVRAMWWCO-UHFFFAOYSA-N
XLogP3.43
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate?
The IUPAC name of 1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate (CID 59707715) is 1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate.
What is the SMILES notation for 1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate?
The canonical SMILES for 1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate is COCCOC(=O)CC(C)(C)CC(C)(Br)C(=O)OCCC[Si](C)(OC)OC.
What is the InChIKey of 1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate?
The InChIKey is MUCJNLVRAMWWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35BrO7Si/c1-17(2,13-15(20)25-11-10-22-4)14-18(3,19)16(21)26-9-8-12-27(7,23-5)24-6/h8-14H2,1-7H3.
What are the key properties of 1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate?
1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate has a molecular weight of 471.46 g/mol, XLogP of 3.43, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[dimethoxy(methyl)silyl]propyl] 6-O-(2-methoxyethyl) 2-bromo-2,4,4-trimethylhexanedioate is sourced from PubChem (CID 59707715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).