prop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate

C13H25NO6Si — CID 90477209

IUPACprop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate
SMILESC#CCOOC(=O)NCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C13H25NO6Si/c1-5-11-16-20-13(15)14-10-9-12-21(17-6-2,18-7-3)19-8-4/h1H,6-12H2,2-4H3,(H,14,15)
InChIKeyVGQDVUZNCPBVQY-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.72
Rot. Bonds12

About prop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate

prop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate (PubChem CID 90477209) has the molecular formula C13H25NO6Si and a molecular weight of 319.43 g/mol. Its IUPAC name is prop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate.

Molecular Properties

Compound Nameprop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate
PubChem CID90477209
Molecular FormulaC13H25NO6Si
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Nameprop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate
SMILESC#CCOOC(=O)NCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C13H25NO6Si/c1-5-11-16-20-13(15)14-10-9-12-21(17-6-2,18-7-3)19-8-4/h1H,6-12H2,2-4H3,(H,14,15)
InChIKeyVGQDVUZNCPBVQY-UHFFFAOYSA-N
XLogP1.72
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea
CID 158429621
but-3-ynyl N-(3-triethoxysilylpropyl)carbamate
CID 71441394
propan-2-yl N-(3-triethoxysilylpropyl)carbamate
CID 87069299
1-(3-triethoxysilylpropyl)-3-[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]urea
CID 87657796
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl N-(3-triethoxysilylpropyl)carbamate
CID 102138334
silane;3-triethoxysilylpropylurea
CID 161180470
2-amino-N-(3-triethoxysilylpropyl)acetamide
CID 59561209
octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
[3-oxo-3-(3-triethoxysilylpropylamino)propyl] N-(3-triethoxysilylpropyl)carbamate
CID 123219063
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
N-(3-triethoxysilylpropyl)butanamide
CID 20829613
1-octyl-3-(3-triethoxysilylpropyl)urea
CID 102048521

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate?
The IUPAC name of prop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate (CID 90477209) is prop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate.
What is the SMILES notation for prop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate?
The canonical SMILES for prop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate is C#CCOOC(=O)NCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of prop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate?
The InChIKey is VGQDVUZNCPBVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO6Si/c1-5-11-16-20-13(15)14-10-9-12-21(17-6-2,18-7-3)19-8-4/h1H,6-12H2,2-4H3,(H,14,15).
What are the key properties of prop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate?
prop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate has a molecular weight of 319.43 g/mol, XLogP of 1.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate is sourced from PubChem (CID 90477209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).