2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane

C14H27NO5Si — CID 175510172

IUPAC2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane
SMILESCCOC1(C(CC)N=C=O)CCC[Si](OCC)(OCC)O1
InChIInChI=1S/C14H27NO5Si/c1-5-13(15-12-16)14(17-6-2)10-9-11-21(20-14,18-7-3)19-8-4/h13H,5-11H2,1-4H3
InChIKeyMRHVWQCTEGUEMZ-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.66
Rot. Bonds9

About 2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane

2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane (PubChem CID 175510172) has the molecular formula C14H27NO5Si and a molecular weight of 317.46 g/mol. Its IUPAC name is 2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane.

Molecular Properties

Compound Name2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane
PubChem CID175510172
Molecular FormulaC14H27NO5Si
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane
SMILESCCOC1(C(CC)N=C=O)CCC[Si](OCC)(OCC)O1
InChIInChI=1S/C14H27NO5Si/c1-5-13(15-12-16)14(17-6-2)10-9-11-21(20-14,18-7-3)19-8-4/h13H,5-11H2,1-4H3
InChIKeyMRHVWQCTEGUEMZ-UHFFFAOYSA-N
XLogP2.66
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane?
The IUPAC name of 2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane (CID 175510172) is 2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane.
What is the SMILES notation for 2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane?
The canonical SMILES for 2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane is CCOC1(C(CC)N=C=O)CCC[Si](OCC)(OCC)O1.
What is the InChIKey of 2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane?
The InChIKey is MRHVWQCTEGUEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5Si/c1-5-13(15-12-16)14(17-6-2)10-9-11-21(20-14,18-7-3)19-8-4/h13H,5-11H2,1-4H3.
What are the key properties of 2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane?
2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane has a molecular weight of 317.46 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-triethoxy-6-(1-isocyanatopropyl)oxasilinane is sourced from PubChem (CID 175510172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).