tert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane

C36H30O3Si — CID 158065927

IUPACtert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[C@H]1OC(C)(C)O[C@H]1[C@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H30O3Si/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34(38-36(6,7)37-33)32(11-2)39-40(8,9)35(3,4)5/h1,32-34H,11H2,2-9H3/t32-,33+,34-/m0/s1
InChIKeyVWCHLNCNUWNTFC-GMTSZFNJSA-N
MW538.72 g/mol
LogP3.97
Rot. Bonds4

About tert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane

tert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane (PubChem CID 158065927) has the molecular formula C36H30O3Si and a molecular weight of 538.72 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane
PubChem CID158065927
Molecular FormulaC36H30O3Si
Molecular Weight538.72 g/mol
Exact Mass538.20
IUPAC Nametert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[C@H]1OC(C)(C)O[C@H]1[C@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H30O3Si/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34(38-36(6,7)37-33)32(11-2)39-40(8,9)35(3,4)5/h1,32-34H,11H2,2-9H3/t32-,33+,34-/m0/s1
InChIKeyVWCHLNCNUWNTFC-GMTSZFNJSA-N
XLogP3.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.72
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane 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 tert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane (CID 158065927) is tert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[C@H]1OC(C)(C)O[C@H]1[C@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane?
The InChIKey is VWCHLNCNUWNTFC-GMTSZFNJSA-N. The full InChI is InChI=1S/C36H30O3Si/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34(38-36(6,7)37-33)32(11-2)39-40(8,9)35(3,4)5/h1,32-34H,11H2,2-9H3/t32-,33+,34-/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane?
tert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane has a molecular weight of 538.72 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane is sourced from PubChem (CID 158065927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).