3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile

C13H27NO4Si2 — CID 173458708

IUPAC3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile
SMILESCCCOC[SiH2]OC1(OCCC#N)CCC[Si](C)(C)O1
InChIInChI=1S/C13H27NO4Si2/c1-4-9-15-12-19-17-13(16-10-6-8-14)7-5-11-20(2,3)18-13/h4-7,9-12,19H2,1-3H3
InChIKeyYVJPRFBGDXMMML-UHFFFAOYSA-N
MW317.53 g/mol
LogP2.07
Rot. Bonds9

About 3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile

3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile (PubChem CID 173458708) has the molecular formula C13H27NO4Si2 and a molecular weight of 317.53 g/mol. Its IUPAC name is 3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile.

Molecular Properties

Compound Name3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile
PubChem CID173458708
Molecular FormulaC13H27NO4Si2
Molecular Weight317.53 g/mol
Exact Mass317.15
IUPAC Name3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile
SMILESCCCOC[SiH2]OC1(OCCC#N)CCC[Si](C)(C)O1
InChIInChI=1S/C13H27NO4Si2/c1-4-9-15-12-19-17-13(16-10-6-8-14)7-5-11-20(2,3)18-13/h4-7,9-12,19H2,1-3H3
InChIKeyYVJPRFBGDXMMML-UHFFFAOYSA-N
XLogP2.07
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.53
LogP ≤ 52.07
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile?
The IUPAC name of 3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile (CID 173458708) is 3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile.
What is the SMILES notation for 3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile?
The canonical SMILES for 3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile is CCCOC[SiH2]OC1(OCCC#N)CCC[Si](C)(C)O1.
What is the InChIKey of 3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile?
The InChIKey is YVJPRFBGDXMMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4Si2/c1-4-9-15-12-19-17-13(16-10-6-8-14)7-5-11-20(2,3)18-13/h4-7,9-12,19H2,1-3H3.
What are the key properties of 3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile?
3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile has a molecular weight of 317.53 g/mol, XLogP of 2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-6-(propoxymethylsilyloxy)oxasilinan-6-yl]oxypropanenitrile is sourced from PubChem (CID 173458708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).