1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate

C21H38O6Si — CID 58462752

IUPAC1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCOCC#C[Si](C)(C)C)C(=O)OCCOC
InChIInChI=1S/C21H38O6Si/c1-9-21(4,19(23)27-14-12-24-5)17-20(2,3)18(22)26-15-13-25-11-10-16-28(6,7)8/h9,11-15,17H2,1-8H3
InChIKeyJBHYNVMVQRHTKU-UHFFFAOYSA-N
MW414.62 g/mol
LogP3.45
Rot. Bonds12

About 1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate

1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 58462752) has the molecular formula C21H38O6Si and a molecular weight of 414.62 g/mol. Its IUPAC name is 1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID58462752
Molecular FormulaC21H38O6Si
Molecular Weight414.62 g/mol
Exact Mass414.24
IUPAC Name1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCOCC#C[Si](C)(C)C)C(=O)OCCOC
InChIInChI=1S/C21H38O6Si/c1-9-21(4,19(23)27-14-12-24-5)17-20(2,3)18(22)26-15-13-25-11-10-16-28(6,7)8/h9,11-15,17H2,1-8H3
InChIKeyJBHYNVMVQRHTKU-UHFFFAOYSA-N
XLogP3.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 53.45
H-Bond Donors ≤ 50
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 58462752) is 1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCCOCC#C[Si](C)(C)C)C(=O)OCCOC.
What is the InChIKey of 1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is JBHYNVMVQRHTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6Si/c1-9-21(4,19(23)27-14-12-24-5)17-20(2,3)18(22)26-15-13-25-11-10-16-28(6,7)8/h9,11-15,17H2,1-8H3.
What are the key properties of 1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 414.62 g/mol, XLogP of 3.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methoxyethyl) 5-O-[2-(3-trimethylsilylprop-2-ynoxy)ethyl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 58462752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).