[11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate

C22H44O3Si2 — CID 86668338

IUPAC[11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate
SMILESCC(=O)OC(C#C[Si](C)(C)C)CCCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O3Si2/c1-20(23)25-21(17-19-26(5,6)7)16-14-12-10-11-13-15-18-24-27(8,9)22(2,3)4/h21H,10-16,18H2,1-9H3
InChIKeyCRAMQBKNLFOAEH-UHFFFAOYSA-N
MW412.76 g/mol
LogP6.55
Rot. Bonds11

About [11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate

[11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate (PubChem CID 86668338) has the molecular formula C22H44O3Si2 and a molecular weight of 412.76 g/mol. Its IUPAC name is [11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate.

Molecular Properties

Compound Name[11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate
PubChem CID86668338
Molecular FormulaC22H44O3Si2
Molecular Weight412.76 g/mol
Exact Mass412.28
IUPAC Name[11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate
SMILESCC(=O)OC(C#C[Si](C)(C)C)CCCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O3Si2/c1-20(23)25-21(17-19-26(5,6)7)16-14-12-10-11-13-15-18-24-27(8,9)22(2,3)4/h21H,10-16,18H2,1-9H3
InChIKeyCRAMQBKNLFOAEH-UHFFFAOYSA-N
XLogP6.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.76
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze [11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate?
The IUPAC name of [11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate (CID 86668338) is [11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate.
What is the SMILES notation for [11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate?
The canonical SMILES for [11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate is CC(=O)OC(C#C[Si](C)(C)C)CCCCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate?
The InChIKey is CRAMQBKNLFOAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3Si2/c1-20(23)25-21(17-19-26(5,6)7)16-14-12-10-11-13-15-18-24-27(8,9)22(2,3)4/h21H,10-16,18H2,1-9H3.
What are the key properties of [11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate?
[11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate has a molecular weight of 412.76 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylundec-1-yn-3-yl] acetate is sourced from PubChem (CID 86668338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).