1-O-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate

C20H40O5Si — CID 88965034

IUPAC1-O-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate
SMILESCCCCOC(=O)C(CCC(C)C)(CC(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C20H40O5Si/c1-8-12-15-24-19(22)20(14-13-17(5)6,16-18(21)23-7)25-26(9-2,10-3)11-4/h17H,8-16H2,1-7H3
InChIKeyQSDHSDDIVFBVQU-UHFFFAOYSA-N
MW388.62 g/mol
LogP5.09
Rot. Bonds14

About 1-O-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate

1-O-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate (PubChem CID 88965034) has the molecular formula C20H40O5Si and a molecular weight of 388.62 g/mol. Its IUPAC name is 1-O-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate
PubChem CID88965034
Molecular FormulaC20H40O5Si
Molecular Weight388.62 g/mol
Exact Mass388.26
IUPAC Name1-O-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate
SMILESCCCCOC(=O)C(CCC(C)C)(CC(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C20H40O5Si/c1-8-12-15-24-19(22)20(14-13-17(5)6,16-18(21)23-7)25-26(9-2,10-3)11-4/h17H,8-16H2,1-7H3
InChIKeyQSDHSDDIVFBVQU-UHFFFAOYSA-N
XLogP5.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.62
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate?
The IUPAC name of 1-O-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate (CID 88965034) is 1-O-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate.
What is the SMILES notation for 1-O-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate?
The canonical SMILES for 1-O-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate is CCCCOC(=O)C(CCC(C)C)(CC(=O)OC)O[Si](CC)(CC)CC.
What is the InChIKey of 1-O-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate?
The InChIKey is QSDHSDDIVFBVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O5Si/c1-8-12-15-24-19(22)20(14-13-17(5)6,16-18(21)23-7)25-26(9-2,10-3)11-4/h17H,8-16H2,1-7H3.
What are the key properties of 1-O-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate?
1-O-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate has a molecular weight of 388.62 g/mol, XLogP of 5.09, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-methyl 2-(3-methylbutyl)-2-triethylsilyloxybutanedioate is sourced from PubChem (CID 88965034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).